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

C25H28N4O — CID 95069895

IUPAC(3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2nccc(N3CCC[C@H](C(=O)Nc4ccc(C)cc4C)C3)n2)cc1
InChIInChI=1S/C25H28N4O/c1-17-6-9-20(10-7-17)24-26-13-12-23(28-24)29-14-4-5-21(16-29)25(30)27-22-11-8-18(2)15-19(22)3/h6-13,15,21H,4-5,14,16H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyYJFISMLWODXVDI-NRFANRHFSA-N
MW400.53 g/mol
LogP4.92
Rot. Bonds4

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

(3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 95069895) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID95069895
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2nccc(N3CCC[C@H](C(=O)Nc4ccc(C)cc4C)C3)n2)cc1
InChIInChI=1S/C25H28N4O/c1-17-6-9-20(10-7-17)24-26-13-12-23(28-24)29-14-4-5-21(16-29)25(30)27-22-11-8-18(2)15-19(22)3/h6-13,15,21H,4-5,14,16H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyYJFISMLWODXVDI-NRFANRHFSA-N
XLogP4.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 95055736
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
1-[2-(2,4,6-trimethylphenyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 53214047
N-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53033873
(3R)-1-[2-(4-methylphenyl)pyrimidin-4-yl]-N,N-dipropylpiperidine-3-carboxamide
CID 95069875
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071367
(3S)-N-[(2-methylphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95055787
N-cycloheptyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071425
N-(2,4-dimethylphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203904
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069935

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 95069895) is (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is Cc1ccc(-c2nccc(N3CCC[C@H](C(=O)Nc4ccc(C)cc4C)C3)n2)cc1.
What is the InChIKey of (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is YJFISMLWODXVDI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N4O/c1-17-6-9-20(10-7-17)24-26-13-12-23(28-24)29-14-4-5-21(16-29)25(30)27-22-11-8-18(2)15-19(22)3/h6-13,15,21H,4-5,14,16H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethylphenyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).