(3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide

C23H22ClFN4O — CID 95050541

IUPAC(3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide
SMILESCc1ccc(-c2nccc([C@H]3CCCN(C(=O)Nc4ccc(Cl)cc4F)C3)n2)cc1
InChIInChI=1S/C23H22ClFN4O/c1-15-4-6-16(7-5-15)22-26-11-10-20(27-22)17-3-2-12-29(14-17)23(30)28-21-9-8-18(24)13-19(21)25/h4-11,13,17H,2-3,12,14H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyCTPKOAXYURUTPQ-KRWDZBQOSA-N
MW424.91 g/mol
LogP5.66
Rot. Bonds3

About (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide

(3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide (PubChem CID 95050541) has the molecular formula C23H22ClFN4O and a molecular weight of 424.91 g/mol. Its IUPAC name is (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide
PubChem CID95050541
Molecular FormulaC23H22ClFN4O
Molecular Weight424.91 g/mol
Exact Mass424.15
IUPAC Name(3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide
SMILESCc1ccc(-c2nccc([C@H]3CCCN(C(=O)Nc4ccc(Cl)cc4F)C3)n2)cc1
InChIInChI=1S/C23H22ClFN4O/c1-15-4-6-16(7-5-15)22-26-11-10-20(27-22)17-3-2-12-29(14-17)23(30)28-21-9-8-18(24)13-19(21)25/h4-11,13,17H,2-3,12,14H2,1H3,(H,28,30)/t17-/m0/s1
InChIKeyCTPKOAXYURUTPQ-KRWDZBQOSA-N
XLogP5.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-difluorophenyl)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide
CID 50844053
(3,4-dimethylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137615
N-(4-chloro-2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 17250026
(3-chloro-4-fluorophenyl)-[(3R)-3-(2-phenylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95093509
N-(4-chloro-2-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
CID 47032178
(2-methylphenyl)-[3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137639
(4-fluorophenyl)-[(3S)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093694
cyclobutyl-[(3R)-3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093689
cyclohexyl-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137660
(3-fluorophenyl)-[3-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53137680
cyclopentyl-[(3S)-3-[2-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093558
(2-fluorophenyl)-[(3R)-3-[2-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95093653

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide (CID 95050541) is (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide is Cc1ccc(-c2nccc([C@H]3CCCN(C(=O)Nc4ccc(Cl)cc4F)C3)n2)cc1.
What is the InChIKey of (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide?
The InChIKey is CTPKOAXYURUTPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22ClFN4O/c1-15-4-6-16(7-5-15)22-26-11-10-20(27-22)17-3-2-12-29(14-17)23(30)28-21-9-8-18(24)13-19(21)25/h4-11,13,17H,2-3,12,14H2,1H3,(H,28,30)/t17-/m0/s1.
What are the key properties of (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide?
(3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chloro-2-fluorophenyl)-3-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 95050541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).