1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid

C23H20ClFN4O2 — CID 70653903

IUPAC1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc2c(cc1Cl)nc(N1CCC(C(=O)O)CC1)n2-c1ccc2cc(F)ccc2n1
InChIInChI=1S/C23H20ClFN4O2/c1-13-10-20-19(12-17(13)24)27-23(28-8-6-14(7-9-28)22(30)31)29(20)21-5-2-15-11-16(25)3-4-18(15)26-21/h2-5,10-12,14H,6-9H2,1H3,(H,30,31)
InChIKeyOQLILAQGTDBHNH-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.98
Rot. Bonds3

About 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid

1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 70653903) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid
PubChem CID70653903
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc2c(cc1Cl)nc(N1CCC(C(=O)O)CC1)n2-c1ccc2cc(F)ccc2n1
InChIInChI=1S/C23H20ClFN4O2/c1-13-10-20-19(12-17(13)24)27-23(28-8-6-14(7-9-28)22(30)31)29(20)21-5-2-15-11-16(25)3-4-18(15)26-21/h2-5,10-12,14H,6-9H2,1H3,(H,30,31)
InChIKeyOQLILAQGTDBHNH-UHFFFAOYSA-N
XLogP4.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-fluoro-1-methylbenzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 122048394
1-[6-(4-chloro-3-methoxyphenyl)quinolin-2-yl]piperidine-4-carboxylic acid
CID 174215034
1-[1-(4-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67036215
1-[1-(4-chloro-3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 77493598
1-[5,6-dichloro-1-(4-methyl-2-pyridinyl)benzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 67034256
1-[5,6-dichloro-1-(4-fluorophenyl)benzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 67034838
2-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166158
1-[1-(3-fluorophenyl)-5,6-dimethylbenzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67033945
1-[5,6-dichloro-1-(4-methylphenyl)benzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 67034157
1-[5,6-dichloro-1-(6-methoxy-2-pyridinyl)benzimidazol-2-yl]-N-[(3R)-oxolan-3-yl]piperidine-4-carboxamide
CID 67034853
1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
1-[1-(4-fluoro-3-methylphenyl)-5,6-dimethylbenzimidazol-2-yl]-N-(oxolan-3-yl)piperidine-4-carboxamide
CID 50997736

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid (CID 70653903) is 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid is Cc1cc2c(cc1Cl)nc(N1CCC(C(=O)O)CC1)n2-c1ccc2cc(F)ccc2n1.
What is the InChIKey of 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OQLILAQGTDBHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/c1-13-10-20-19(12-17(13)24)27-23(28-8-6-14(7-9-28)22(30)31)29(20)21-5-2-15-11-16(25)3-4-18(15)26-21/h2-5,10-12,14H,6-9H2,1H3,(H,30,31).
What are the key properties of 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid?
1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 438.89 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(6-fluoroquinolin-2-yl)-6-methylbenzimidazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70653903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).