(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride

C19H18Cl2FN3O2 — CID 66977468

IUPAC(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)C1
InChIInChI=1S/C19H17ClFN3O2.ClH/c20-15-5-4-13(24-7-1-2-11(10-24)19(25)26)9-14(15)18-22-16-6-3-12(21)8-17(16)23-18;/h3-6,8-9,11H,1-2,7,10H2,(H,22,23)(H,25,26);1H/t11-;/m1./s1
InChIKeyWAYJGUPRFKOQGT-RFVHGSKJSA-N
MW410.28 g/mol
LogP4.75
Rot. Bonds3

About (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 66977468) has the molecular formula C19H18Cl2FN3O2 and a molecular weight of 410.28 g/mol. Its IUPAC name is (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID66977468
Molecular FormulaC19H18Cl2FN3O2
Molecular Weight410.28 g/mol
Exact Mass409.08
IUPAC Name(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)C1
InChIInChI=1S/C19H17ClFN3O2.ClH/c20-15-5-4-13(24-7-1-2-11(10-24)19(25)26)9-14(15)18-22-16-6-3-12(21)8-17(16)23-18;/h3-6,8-9,11H,1-2,7,10H2,(H,22,23)(H,25,26);1H/t11-;/m1./s1
InChIKeyWAYJGUPRFKOQGT-RFVHGSKJSA-N
XLogP4.75
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride 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 (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride (CID 66977468) is (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)C1.
What is the InChIKey of (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WAYJGUPRFKOQGT-RFVHGSKJSA-N. The full InChI is InChI=1S/C19H17ClFN3O2.ClH/c20-15-5-4-13(24-7-1-2-11(10-24)19(25)26)9-14(15)18-22-16-6-3-12(21)8-17(16)23-18;/h3-6,8-9,11H,1-2,7,10H2,(H,22,23)(H,25,26);1H/t11-;/m1./s1.
What are the key properties of (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 410.28 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66977468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).