1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide

C26H29FN4O — CID 53106998

IUPAC1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)c1ccc(CNC(=O)C2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-18(2)20-7-5-19(6-8-20)14-28-25(32)22-4-3-13-31(17-22)26-29-15-23(16-30-26)21-9-11-24(27)12-10-21/h5-12,15-16,18,22H,3-4,13-14,17H2,1-2H3,(H,28,32)
InChIKeyYLDMLBXXSPGQPV-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.94
Rot. Bonds6

About 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide

1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 53106998) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID53106998
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCC(C)c1ccc(CNC(=O)C2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-18(2)20-7-5-19(6-8-20)14-28-25(32)22-4-3-13-31(17-22)26-29-15-23(16-30-26)21-9-11-24(27)12-10-21/h5-12,15-16,18,22H,3-4,13-14,17H2,1-2H3,(H,28,32)
InChIKeyYLDMLBXXSPGQPV-UHFFFAOYSA-N
XLogP4.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53107131
(3S)-1-[5-(4-methylphenyl)pyrimidin-2-yl]-N-[(4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 95085634
(3R)-N-[(4-chlorophenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085941
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3S)-N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070704
(3S)-N-(4-butylphenyl)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 95085449
N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 53010279
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070717
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 93070718
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 53004882
(3R)-N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95826652
(3R)-N-(2-methylpropyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085826

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide (CID 53106998) is 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide is CC(C)c1ccc(CNC(=O)C2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)cc1.
What is the InChIKey of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is YLDMLBXXSPGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-18(2)20-7-5-19(6-8-20)14-28-25(32)22-4-3-13-31(17-22)26-29-15-23(16-30-26)21-9-11-24(27)12-10-21/h5-12,15-16,18,22H,3-4,13-14,17H2,1-2H3,(H,28,32).
What are the key properties of 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide?
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 53106998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).