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

C26H29FN4O — CID 95069805

IUPAC(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)[C@@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-2-3-5-19-7-13-23(14-8-19)29-26(32)21-6-4-17-31(18-21)24-15-16-28-25(30-24)20-9-11-22(27)12-10-20/h7-16,21H,2-6,17-18H2,1H3,(H,29,32)/t21-/m1/s1
InChIKeyXQUSUEMKYYXBJO-OAQYLSRUSA-N
MW432.54 g/mol
LogP5.48
Rot. Bonds7

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

(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 95069805) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID95069805
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=O)[C@@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-2-3-5-19-7-13-23(14-8-19)29-26(32)21-6-4-17-31(18-21)24-15-16-28-25(30-24)20-9-11-22(27)12-10-20/h7-16,21H,2-6,17-18H2,1H3,(H,29,32)/t21-/m1/s1
InChIKeyXQUSUEMKYYXBJO-OAQYLSRUSA-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-butyl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065789
(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085449
N-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53033873
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 95055736
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071336
N-(3-ethoxypropyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006548
(3S)-N-[(4-bromophenyl)methyl]-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 93065835
(3R)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 93065800
N-(4-butylphenyl)-1-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121103838
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 95069805) is (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is CCCCc1ccc(NC(=O)[C@@H]2CCCN(c3ccnc(-c4ccc(F)cc4)n3)C2)cc1.
What is the InChIKey of (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is XQUSUEMKYYXBJO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-2-3-5-19-7-13-23(14-8-19)29-26(32)21-6-4-17-31(18-21)24-15-16-28-25(30-24)20-9-11-22(27)12-10-20/h7-16,21H,2-6,17-18H2,1H3,(H,29,32)/t21-/m1/s1.
What are the key properties of (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide?
(3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-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 (3R)-N-(4-butylphenyl)-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95069805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).