4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide

C22H27ClN4O — CID 21037629

IUPAC4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C22H27ClN4O/c23-20-7-4-12-24-21(20)26-13-15-27(16-14-26)22(28)25-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-16H2,(H,25,28)
InChIKeyONOUWLLRHWAQPM-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.14
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide (PubChem CID 21037629) has the molecular formula C22H27ClN4O and a molecular weight of 398.94 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
PubChem CID21037629
Molecular FormulaC22H27ClN4O
Molecular Weight398.94 g/mol
Exact Mass398.19
IUPAC Name4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(C2CCCCC2)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C22H27ClN4O/c23-20-7-4-12-24-21(20)26-13-15-27(16-14-26)22(28)25-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-16H2,(H,25,28)
InChIKeyONOUWLLRHWAQPM-UHFFFAOYSA-N
XLogP5.14
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide (CID 21037629) is 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide is O=C(Nc1ccc(C2CCCCC2)cc1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
The InChIKey is ONOUWLLRHWAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O/c23-20-7-4-12-24-21(20)26-13-15-27(16-14-26)22(28)25-19-10-8-18(9-11-19)17-5-2-1-3-6-17/h4,7-12,17H,1-3,5-6,13-16H2,(H,25,28).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide has a molecular weight of 398.94 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-(4-cyclohexylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 21037629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).