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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).