(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

C23H23ClN4O — CID 95085857

IUPAC(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)cc1Cl
InChIInChI=1S/C23H23ClN4O/c1-16-9-10-20(12-21(16)24)27-22(29)18-8-5-11-28(15-18)23-25-13-19(14-26-23)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyBESCZRHHAMPIIZ-SFHVURJKSA-N
MW406.92 g/mol
LogP4.96
Rot. Bonds4

About (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95085857) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95085857
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)cc1Cl
InChIInChI=1S/C23H23ClN4O/c1-16-9-10-20(12-21(16)24)27-22(29)18-8-5-11-28(15-18)23-25-13-19(14-26-23)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyBESCZRHHAMPIIZ-SFHVURJKSA-N
XLogP4.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085896
(3R)-N-(4-bromo-3-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085888
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179
N-(3-chlorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107163
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
(3R)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085904
(3S)-N-(3,5-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085905
(3S)-N-(3-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085592
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452692
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 53106960

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95085857) is (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)cc1Cl.
What is the InChIKey of (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is BESCZRHHAMPIIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23ClN4O/c1-16-9-10-20(12-21(16)24)27-22(29)18-8-5-11-28(15-18)23-25-13-19(14-26-23)17-6-3-2-4-7-17/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3,(H,27,29)/t18-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 406.92 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95085857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).