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

C39H37ClFN3O4 — CID 11845798

IUPAC2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C39H37ClFN3O4/c40-29-13-9-25(10-14-29)32-16-11-26(38(45)43-19-5-2-6-20-43)21-28(32)24-48-31-15-17-33(34(41)23-31)37-42-35-22-27(39(46)47)12-18-36(35)44(37)30-7-3-1-4-8-30/h9-18,21-23,30H,1-8,19-20,24H2,(H,46,47)
InChIKeyQHMSRISIRCNPDC-UHFFFAOYSA-N
MW666.19 g/mol
LogP9.57
Rot. Bonds8

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

2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845798) has the molecular formula C39H37ClFN3O4 and a molecular weight of 666.19 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845798
Molecular FormulaC39H37ClFN3O4
Molecular Weight666.19 g/mol
Exact Mass665.25
IUPAC Name2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1
InChIInChI=1S/C39H37ClFN3O4/c40-29-13-9-25(10-14-29)32-16-11-26(38(45)43-19-5-2-6-20-43)21-28(32)24-48-31-15-17-33(34(41)23-31)37-42-35-22-27(39(46)47)12-18-36(35)44(37)30-7-3-1-4-8-30/h9-18,21-23,30H,1-8,19-20,24H2,(H,46,47)
InChIKeyQHMSRISIRCNPDC-UHFFFAOYSA-N
XLogP9.57
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.19
LogP ≤ 59.57
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-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845798) is 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCCC4)ccc3-c3ccc(Cl)cc3)cc1F)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is QHMSRISIRCNPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClFN3O4/c40-29-13-9-25(10-14-29)32-16-11-26(38(45)43-19-5-2-6-20-43)21-28(32)24-48-31-15-17-33(34(41)23-31)37-42-35-22-27(39(46)47)12-18-36(35)44(37)30-7-3-1-4-8-30/h9-18,21-23,30H,1-8,19-20,24H2,(H,46,47).
What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[2-(4-chlorophenyl)-5-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 666.19 g/mol, XLogP of 9.57, 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-(piperidine-1-carbonyl)phenyl]methoxy]-2-fluorophenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).