2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide

C25H31FN4O2 — CID 92639870

IUPAC2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)CC3CCCC3)C2)ncc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2/c1-17-22(25(32)28-14-19-8-10-21(26)11-9-19)15-27-24(29-17)20-7-4-12-30(16-20)23(31)13-18-5-2-3-6-18/h8-11,15,18,20H,2-7,12-14,16H2,1H3,(H,28,32)/t20-/m0/s1
InChIKeyJFLOSFFKOYALGF-FQEVSTJZSA-N
MW438.55 g/mol
LogP4.14
Rot. Bonds6

About 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide

2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 92639870) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
PubChem CID92639870
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
SMILESCc1nc([C@H]2CCCN(C(=O)CC3CCCC3)C2)ncc1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C25H31FN4O2/c1-17-22(25(32)28-14-19-8-10-21(26)11-9-19)15-27-24(29-17)20-7-4-12-30(16-20)23(31)13-18-5-2-3-6-18/h8-11,15,18,20H,2-7,12-14,16H2,1H3,(H,28,32)/t20-/m0/s1
InChIKeyJFLOSFFKOYALGF-FQEVSTJZSA-N
XLogP4.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
N-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(2-methylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 110084695
2-[(2R)-1-(2-cyclopentylacetyl)piperidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639602
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 95806063
N-[(4-fluorophenyl)methyl]-4-methyl-2-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084882
N-[(4-fluorophenyl)methyl]-4-methyl-2-piperidin-4-ylpyrimidine-5-carboxamide
CID 110082218
N-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-4-methylpyrimidine-5-carboxamide
CID 92639497
N-[(4-fluorophenyl)methyl]-2-[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 92639751
2-[(2R)-1-cyclopentylpiperidin-2-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639674
N-[(4-fluorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247725
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]-4-methylpyrimidine-5-carboxamide
CID 92639388
N-benzyl-4-methyl-2-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639417

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide (CID 92639870) is 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide is Cc1nc([C@H]2CCCN(C(=O)CC3CCCC3)C2)ncc1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is JFLOSFFKOYALGF-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17-22(25(32)28-14-19-8-10-21(26)11-9-19)15-27-24(29-17)20-7-4-12-30(16-20)23(31)13-18-5-2-3-6-18/h8-11,15,18,20H,2-7,12-14,16H2,1H3,(H,28,32)/t20-/m0/s1.
What are the key properties of 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide?
2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2-cyclopentylacetyl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 92639870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).