(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

C24H26N4O2 — CID 95085955

IUPAC(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)c1
InChIInChI=1S/C24H26N4O2/c1-30-22-11-5-7-18(13-22)14-25-23(29)20-10-6-12-28(17-20)24-26-15-21(16-27-24)19-8-3-2-4-9-19/h2-5,7-9,11,13,15-16,20H,6,10,12,14,17H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyQBWAZJXCPPWVDB-FQEVSTJZSA-N
MW402.50 g/mol
LogP3.68
Rot. Bonds6

About (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 95085955) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID95085955
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)c1
InChIInChI=1S/C24H26N4O2/c1-30-22-11-5-7-18(13-22)14-25-23(29)20-10-6-12-28(17-20)24-26-15-21(16-27-24)19-8-3-2-4-9-19/h2-5,7-9,11,13,15-16,20H,6,10,12,14,17H2,1H3,(H,25,29)/t20-/m0/s1
InChIKeyQBWAZJXCPPWVDB-FQEVSTJZSA-N
XLogP3.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107209
(3S)-N-[(3-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 1452514
(3R)-N-[(4-chlorophenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085941
(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
(3R)-N-(2,4-dimethoxyphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085918
N-[(3-methoxyphenyl)methyl]-1-pyrido[2,3-b]pyrazin-7-ylpiperidine-3-carboxamide
CID 71839369
(3R)-N-(2-methylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085826
N-[(4-methoxyphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221424
1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 95085716
N-[(3-methoxy-4-methylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51091928

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide (CID 95085955) is (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is COc1cccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4ccccc4)cn3)C2)c1.
What is the InChIKey of (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is QBWAZJXCPPWVDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-30-22-11-5-7-18(13-22)14-25-23(29)20-10-6-12-28(17-20)24-26-15-21(16-27-24)19-8-3-2-4-9-19/h2-5,7-9,11,13,15-16,20H,6,10,12,14,17H2,1H3,(H,25,29)/t20-/m0/s1.
What are the key properties of (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide?
(3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-methoxyphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95085955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).