(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one

C25H24FN3O3 — CID 125026438

IUPAC(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one
SMILESCOc1cc(C(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccccc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H24FN3O3/c1-28-13-14-29(24(30)19-11-12-27-23(16-19)32-2)22(25(28)31)15-18-5-3-4-6-21(18)17-7-9-20(26)10-8-17/h3-12,16,22H,13-15H2,1-2H3/t22-/m0/s1
InChIKeyZTTZHVLPDWHEBC-QFIPXVFZSA-N
MW433.48 g/mol
LogP3.42
Rot. Bonds5

About (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one

(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one (PubChem CID 125026438) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one
PubChem CID125026438
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one
SMILESCOc1cc(C(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccccc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H24FN3O3/c1-28-13-14-29(24(30)19-11-12-27-23(16-19)32-2)22(25(28)31)15-18-5-3-4-6-21(18)17-7-9-20(26)10-8-17/h3-12,16,22H,13-15H2,1-2H3/t22-/m0/s1
InChIKeyZTTZHVLPDWHEBC-QFIPXVFZSA-N
XLogP3.42
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-methyl-4-(1-methylbenzimidazole-5-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 95811889
(3R)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-methyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 95811931
(3S)-3-[[2-(3,5-difluorophenyl)phenyl]methyl]-1-methyl-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
CID 95811942
1-ethyl-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)piperazin-2-one
CID 110088248
(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 129455424
3-butyl-4-[4-(2-methoxyphenyl)benzoyl]-1-methylpiperazin-2-one
CID 131897843
(3S)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methyl-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-2-one
CID 124939565
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
CID 129458255
(3R)-4-(cyclopentanecarbonyl)-3-[[2-(2-methoxyphenyl)phenyl]methyl]-1-methylpiperazin-2-one
CID 125004408
1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230214
(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92608542
(3S)-4-(2-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 95811813

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one?
The IUPAC name of (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one (CID 125026438) is (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one.
What is the SMILES notation for (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one?
The canonical SMILES for (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one is COc1cc(C(=O)N2CCN(C)C(=O)[C@@H]2Cc2ccccc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one?
The InChIKey is ZTTZHVLPDWHEBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-28-13-14-29(24(30)19-11-12-27-23(16-19)32-2)22(25(28)31)15-18-5-3-4-6-21(18)17-7-9-20(26)10-8-17/h3-12,16,22H,13-15H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one?
(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one has a molecular weight of 433.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 125026438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).