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

C18H21ClN4O — CID 1452692

IUPAC(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)n1
InChIInChI=1S/C18H21ClN4O/c1-12-5-6-15(10-16(12)19)22-17(24)14-4-3-9-23(11-14)18-20-8-7-13(2)21-18/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyVUWDVGPFYIOMJW-AWEZNQCLSA-N
MW344.85 g/mol
LogP3.60
Rot. Bonds3

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

(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 1452692) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID1452692
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1ccnc(N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)n1
InChIInChI=1S/C18H21ClN4O/c1-12-5-6-15(10-16(12)19)22-17(24)14-4-3-9-23(11-14)18-20-8-7-13(2)21-18/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyVUWDVGPFYIOMJW-AWEZNQCLSA-N
XLogP3.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223383
N-(4-acetamidophenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223397
N-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 23609722
(3S)-1-(4-methylpyrimidin-2-yl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 1452732
(3S)-N-(4-tert-butylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452724
N-(4-tert-butylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223412
1-(4-methylpyrimidin-2-yl)-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 3223401
(3S)-N-(3-chloro-4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085857
N-(2,3-dimethylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 3223387
N-(2-chloro-4,6-dimethoxyphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53102048
N-(3-bromo-4-methylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134053965
(3R)-N-tert-butyl-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 1452556

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide (CID 1452692) is (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is Cc1ccnc(N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)n1.
What is the InChIKey of (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is VUWDVGPFYIOMJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-12-5-6-15(10-16(12)19)22-17(24)14-4-3-9-23(11-14)18-20-8-7-13(2)21-18/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-(3-chloro-4-methylphenyl)-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 344.85 g/mol, XLogP of 3.60, 3 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-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 1452692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).