2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride

C37H33Cl2F2N3O4 — CID 69472538

IUPAC2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)c(F)cc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H32ClF2N3O4.ClH/c38-25-11-8-22(9-12-25)29-20-31(40)34(42-16-4-7-35(42)44)18-24(29)21-47-27-13-14-28(30(39)19-27)36-41-32-17-23(37(45)46)10-15-33(32)43(36)26-5-2-1-3-6-26;/h8-15,17-20,26H,1-7,16,21H2,(H,45,46);1H
InChIKeyGQHHKQOHVOUZDM-UHFFFAOYSA-N
MW692.59 g/mol
LogP9.63
Rot. Bonds8

About 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 69472538) has the molecular formula C37H33Cl2F2N3O4 and a molecular weight of 692.59 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
PubChem CID69472538
Molecular FormulaC37H33Cl2F2N3O4
Molecular Weight692.59 g/mol
Exact Mass691.18
IUPAC Name2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)c(F)cc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H32ClF2N3O4.ClH/c38-25-11-8-22(9-12-25)29-20-31(40)34(42-16-4-7-35(42)44)18-24(29)21-47-27-13-14-28(30(39)19-27)36-41-32-17-23(37(45)46)10-15-33(32)43(36)26-5-2-1-3-6-26;/h8-15,17-20,26H,1-7,16,21H2,(H,45,46);1H
InChIKeyGQHHKQOHVOUZDM-UHFFFAOYSA-N
XLogP9.63
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.59
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride (CID 69472538) is 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)c(F)cc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is GQHHKQOHVOUZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClF2N3O4.ClH/c38-25-11-8-22(9-12-25)29-20-31(40)34(42-16-4-7-35(42)44)18-24(29)21-47-27-13-14-28(30(39)19-27)36-41-32-17-23(37(45)46)10-15-33(32)43(36)26-5-2-1-3-6-26;/h8-15,17-20,26H,1-7,16,21H2,(H,45,46);1H.
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride?
2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 692.59 g/mol, XLogP of 9.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-chlorophenyl)-4-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 69472538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).