3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide

C25H31ClN6O — CID 58808158

IUPAC3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide
SMILESO=C(NCCC1CCN(c2ccncc2)CC1)N1CCCC(c2nc3c(Cl)cccc3[nH]2)C1
InChIInChI=1S/C25H31ClN6O/c26-21-4-1-5-22-23(21)30-24(29-22)19-3-2-14-32(17-19)25(33)28-13-6-18-9-15-31(16-10-18)20-7-11-27-12-8-20/h1,4-5,7-8,11-12,18-19H,2-3,6,9-10,13-17H2,(H,28,33)(H,29,30)
InChIKeyCEQKDZXCIKTQIA-UHFFFAOYSA-N
MW467.02 g/mol
LogP4.81
Rot. Bonds5

About 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide

3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide (PubChem CID 58808158) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide
PubChem CID58808158
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide
SMILESO=C(NCCC1CCN(c2ccncc2)CC1)N1CCCC(c2nc3c(Cl)cccc3[nH]2)C1
InChIInChI=1S/C25H31ClN6O/c26-21-4-1-5-22-23(21)30-24(29-22)19-3-2-14-32(17-19)25(33)28-13-6-18-9-15-31(16-10-18)20-7-11-27-12-8-20/h1,4-5,7-8,11-12,18-19H,2-3,6,9-10,13-17H2,(H,28,33)(H,29,30)
InChIKeyCEQKDZXCIKTQIA-UHFFFAOYSA-N
XLogP4.81
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide (CID 58808158) is 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide is O=C(NCCC1CCN(c2ccncc2)CC1)N1CCCC(c2nc3c(Cl)cccc3[nH]2)C1.
What is the InChIKey of 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is CEQKDZXCIKTQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c26-21-4-1-5-22-23(21)30-24(29-22)19-3-2-14-32(17-19)25(33)28-13-6-18-9-15-31(16-10-18)20-7-11-27-12-8-20/h1,4-5,7-8,11-12,18-19H,2-3,6,9-10,13-17H2,(H,28,33)(H,29,30).
What are the key properties of 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide?
3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 467.02 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1H-benzimidazol-2-yl)-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 58808158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).