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

C26H29FN4O — CID 53071413

IUPAC1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C26H29FN4O/c1-19(12-13-20-7-3-2-4-8-20)29-26(32)22-10-6-16-31(18-22)24-14-15-28-25(30-24)21-9-5-11-23(27)17-21/h2-5,7-9,11,14-15,17,19,22H,6,10,12-13,16,18H2,1H3,(H,29,32)
InChIKeyGXLHEHGHSWNPAS-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.64
Rot. Bonds7

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

1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide (PubChem CID 53071413) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
PubChem CID53071413
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C26H29FN4O/c1-19(12-13-20-7-3-2-4-8-20)29-26(32)22-10-6-16-31(18-22)24-14-15-28-25(30-24)21-9-5-11-23(27)17-21/h2-5,7-9,11,14-15,17,19,22H,6,10,12-13,16,18H2,1H3,(H,29,32)
InChIKeyGXLHEHGHSWNPAS-UHFFFAOYSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055768
1-[2-(3-methylphenyl)pyrimidin-4-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 93068187
N-butan-2-yl-1-[2-(4-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006551
N-[(4-bromophenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53006582
(3R)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95069941
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[3-(N-methylanilino)propyl]piperidine-3-carboxamide
CID 95069950
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
(3S)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-[(4-propoxyphenyl)methyl]piperidine-3-carboxamide
CID 95069972
(3R)-N-(3-chloro-4-methylphenyl)-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95069935
(3S)-N-[(2R)-4-phenylbutan-2-yl]-1-quinoxalin-2-ylpiperidine-3-carboxamide
CID 41015611
N-benzyl-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 53033911
N-[(2,5-dimethoxyphenyl)methyl]-1-[2-(3-fluorophenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 53071409

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide (CID 53071413) is 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide is CC(CCc1ccccc1)NC(=O)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide?
The InChIKey is GXLHEHGHSWNPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-19(12-13-20-7-3-2-4-8-20)29-26(32)22-10-6-16-31(18-22)24-14-15-28-25(30-24)21-9-5-11-23(27)17-21/h2-5,7-9,11,14-15,17,19,22H,6,10,12-13,16,18H2,1H3,(H,29,32).
What are the key properties of 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide?
1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)pyrimidin-4-yl]-N-(4-phenylbutan-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 53071413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).