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

C37H33ClFN3O4 — CID 11686018

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)
InChIKeyNIBYCXOKANETJM-UHFFFAOYSA-N
MW638.14 g/mol
LogP9.07
Rot. Bonds8

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

2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11686018) has the molecular formula C37H33ClFN3O4 and a molecular weight of 638.14 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11686018
Molecular FormulaC37H33ClFN3O4
Molecular Weight638.14 g/mol
Exact Mass637.21
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45)
InChIKeyNIBYCXOKANETJM-UHFFFAOYSA-N
XLogP9.07
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 59.07
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)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11686018) is 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(N4CCCC4=O)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is NIBYCXOKANETJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClFN3O4/c38-26-11-8-23(9-12-26)30-15-13-28(41-18-4-7-35(41)43)19-25(30)22-46-29-14-16-31(32(39)21-29)36-40-33-20-24(37(44)45)10-17-34(33)42(36)27-5-2-1-3-6-27/h8-17,19-21,27H,1-7,18,22H2,(H,44,45).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 638.14 g/mol, XLogP of 9.07, 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)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11686018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).