1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide

C21H23ClN4O — CID 166240020

IUPAC1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)nc1
InChIInChI=1S/C21H23ClN4O/c1-15-3-5-18(24-13-15)14-25-20(27)21(2)7-9-26(10-8-21)19-6-4-17(22)11-16(19)12-23/h3-6,11,13H,7-10,14H2,1-2H3,(H,25,27)
InChIKeyQEOCHQMBKXTJIF-UHFFFAOYSA-N
MW382.90 g/mol
LogP3.84
Rot. Bonds4

About 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide

1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide (PubChem CID 166240020) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
PubChem CID166240020
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)nc1
InChIInChI=1S/C21H23ClN4O/c1-15-3-5-18(24-13-15)14-25-20(27)21(2)7-9-26(10-8-21)19-6-4-17(22)11-16(19)12-23/h3-6,11,13H,7-10,14H2,1-2H3,(H,25,27)
InChIKeyQEOCHQMBKXTJIF-UHFFFAOYSA-N
XLogP3.84
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide (CID 166240020) is 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)nc1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide?
The InChIKey is QEOCHQMBKXTJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-3-5-18(24-13-15)14-25-20(27)21(2)7-9-26(10-8-21)19-6-4-17(22)11-16(19)12-23/h3-6,11,13H,7-10,14H2,1-2H3,(H,25,27).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide?
1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide has a molecular weight of 382.90 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 166240020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).