(3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

C23H28ClN5O2 — CID 86299381

IUPAC(3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCC(C)(O)CCn1cnc2ccc(-c3cc(NC(=O)[C@@H]4CCCNC4)ncc3Cl)cc21
InChIInChI=1S/C23H28ClN5O2/c1-23(2,31)7-9-29-14-27-19-6-5-15(10-20(19)29)17-11-21(26-13-18(17)24)28-22(30)16-4-3-8-25-12-16/h5-6,10-11,13-14,16,25,31H,3-4,7-9,12H2,1-2H3,(H,26,28,30)/t16-/m1/s1
InChIKeyJRYZOYKAKRLRAT-MRXNPFEDSA-N
MW441.96 g/mol
LogP3.85
Rot. Bonds6

About (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

(3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 86299381) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID86299381
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name(3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCC(C)(O)CCn1cnc2ccc(-c3cc(NC(=O)[C@@H]4CCCNC4)ncc3Cl)cc21
InChIInChI=1S/C23H28ClN5O2/c1-23(2,31)7-9-29-14-27-19-6-5-15(10-20(19)29)17-11-21(26-13-18(17)24)28-22(30)16-4-3-8-25-12-16/h5-6,10-11,13-14,16,25,31H,3-4,7-9,12H2,1-2H3,(H,26,28,30)/t16-/m1/s1
InChIKeyJRYZOYKAKRLRAT-MRXNPFEDSA-N
XLogP3.85
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 86299381) is (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is CC(C)(O)CCn1cnc2ccc(-c3cc(NC(=O)[C@@H]4CCCNC4)ncc3Cl)cc21.
What is the InChIKey of (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is JRYZOYKAKRLRAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-23(2,31)7-9-29-14-27-19-6-5-15(10-20(19)29)17-11-21(26-13-18(17)24)28-22(30)16-4-3-8-25-12-16/h5-6,10-11,13-14,16,25,31H,3-4,7-9,12H2,1-2H3,(H,26,28,30)/t16-/m1/s1.
What are the key properties of (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
(3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-chloro-4-[3-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 86299381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).