Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RL7 : Summary

Code

RL7

One-letter code

X

Molecule name

N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-cyclopropyl-4-[[2-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1~{H}-pyrrole-2-carboxamide

Formula

C17 H16 F4 N2 O

Formal charge

0

Molecular weight

340.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1c(cc(cc1)C(F)(F)F)F)c3c(c(C(=O)NC2CC2)nc3)C
SMILES CACTVS 3.385 Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F

IUPAC InChI

InChI=1S/C17H16F4N2O/c1-9-11(8-22-15(9)16(24)23-13-4-5-13)6-10-2-3-12(7-14(10)18)17(19,20)21/h2-3,7-8,13,22H,4-6H2,1H3,(H,23,24)

IUPAC InChI key

HLDSAPKKTAWHGH-UHFFFAOYSA-N
RL7

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-14

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned