(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

C26H29FN4O — CID 95085449

IUPAC(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-2-3-5-19-7-13-24(14-8-19)30-25(32)21-6-4-15-31(18-21)26-28-16-22(17-29-26)20-9-11-23(27)12-10-20/h7-14,16-17,21H,2-6,15,18H2,1H3,(H,30,32)/t21-/m0/s1
InChIKeyJCIUUOGOAFLYNG-NRFANRHFSA-N
MW432.54 g/mol
LogP5.48
Rot. Bonds7

About (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide

(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 95085449) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID95085449
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-2-3-5-19-7-13-24(14-8-19)30-25(32)21-6-4-15-31(18-21)26-28-16-22(17-29-26)20-9-11-23(27)12-10-20/h7-14,16-17,21H,2-6,15,18H2,1H3,(H,30,32)/t21-/m0/s1
InChIKeyJCIUUOGOAFLYNG-NRFANRHFSA-N
XLogP5.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085459
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53106979
(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069805
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3R)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085613
(3S)-N-(4-methylphenyl)-1-[5-(4-methylphenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085612
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 53106960
N-(4-methylphenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 53107179
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53106998
N-butyl-1-[5-(3-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53107070
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-phenylpiperidine-3-carboxamide
CID 95085728

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide (CID 95085449) is (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is CCCCc1ccc(NC(=O)[C@H]2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1.
What is the InChIKey of (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is JCIUUOGOAFLYNG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-2-3-5-19-7-13-24(14-8-19)30-25(32)21-6-4-15-31(18-21)26-28-16-22(17-29-26)20-9-11-23(27)12-10-20/h7-14,16-17,21H,2-6,15,18H2,1H3,(H,30,32)/t21-/m0/s1.
What are the key properties of (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide?
(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95085449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).