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

C27H32N4O — CID 93068187

IUPAC1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
SMILESCc1cccc(-c2nccc(N3CCC(C(=O)N[C@@H](C)CCc4ccccc4)CC3)n2)c1
InChIInChI=1S/C27H32N4O/c1-20-7-6-10-24(19-20)26-28-16-13-25(30-26)31-17-14-23(15-18-31)27(32)29-21(2)11-12-22-8-4-3-5-9-22/h3-10,13,16,19,21,23H,11-12,14-15,17-18H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyZHLPYMBRHHYEKR-NRFANRHFSA-N
MW428.58 g/mol
LogP4.81
Rot. Bonds7

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

1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide (PubChem CID 93068187) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
PubChem CID93068187
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
SMILESCc1cccc(-c2nccc(N3CCC(C(=O)N[C@@H](C)CCc4ccccc4)CC3)n2)c1
InChIInChI=1S/C27H32N4O/c1-20-7-6-10-24(19-20)26-28-16-13-25(30-26)31-17-14-23(15-18-31)27(32)29-21(2)11-12-22-8-4-3-5-9-22/h3-10,13,16,19,21,23H,11-12,14-15,17-18H2,1-2H3,(H,29,32)/t21-/m0/s1
InChIKeyZHLPYMBRHHYEKR-NRFANRHFSA-N
XLogP4.81
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide (CID 93068187) is 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide is Cc1cccc(-c2nccc(N3CCC(C(=O)N[C@@H](C)CCc4ccccc4)CC3)n2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide?
The InChIKey is ZHLPYMBRHHYEKR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N4O/c1-20-7-6-10-24(19-20)26-28-16-13-25(30-26)31-17-14-23(15-18-31)27(32)29-21(2)11-12-22-8-4-3-5-9-22/h3-10,13,16,19,21,23H,11-12,14-15,17-18H2,1-2H3,(H,29,32)/t21-/m0/s1.
What are the key properties of 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide?
1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 93068187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).