(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide

C25H28N4O — CID 95070038

IUPAC(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C25H28N4O/c30-25(27-16-7-11-20-9-3-1-4-10-20)22-14-8-18-29(19-22)23-15-17-26-24(28-23)21-12-5-2-6-13-21/h1-6,9-10,12-13,15,17,22H,7-8,11,14,16,18-19H2,(H,27,30)/t22-/m0/s1
InChIKeyBBUQJVFMAUZVCN-QFIPXVFZSA-N
MW400.53 g/mol
LogP4.11
Rot. Bonds7

About (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide

(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 95070038) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID95070038
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)[C@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1
InChIInChI=1S/C25H28N4O/c30-25(27-16-7-11-20-9-3-1-4-10-20)22-14-8-18-29(19-22)23-15-17-26-24(28-23)21-12-5-2-6-13-21/h1-6,9-10,12-13,15,17,22H,7-8,11,14,16,18-19H2,(H,27,30)/t22-/m0/s1
InChIKeyBBUQJVFMAUZVCN-QFIPXVFZSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
N-[3-(N-methylanilino)propyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071435
(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
(3S)-N-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
N-(3-methoxypropyl)-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 20933349
N-[(4-methoxyphenyl)methyl]-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53071449
(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
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
CID 53071413
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548
N-(3-phenylpropyl)-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-3-carboxamide
CID 134796592

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide (CID 95070038) is (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide is O=C(NCCCc1ccccc1)[C@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1.
What is the InChIKey of (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is BBUQJVFMAUZVCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O/c30-25(27-16-7-11-20-9-3-1-4-10-20)22-14-8-18-29(19-22)23-15-17-26-24(28-23)21-12-5-2-6-13-21/h1-6,9-10,12-13,15,17,22H,7-8,11,14,16,18-19H2,(H,27,30)/t22-/m0/s1.
What are the key properties of (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide?
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 95070038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).