[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

C25H23FN6O — CID 53123656

IUPAC[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(-n2nnc(C(=O)N3CCN(c4ccccc4)CC3)c2-c2ccncc2)ccc1F
InChIInChI=1S/C25H23FN6O/c1-18-17-21(7-8-22(18)26)32-24(19-9-11-27-12-10-19)23(28-29-32)25(33)31-15-13-30(14-16-31)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3
InChIKeyVCPCHZOQBMRCLB-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.74
Rot. Bonds4

About [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone

[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 53123656) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID53123656
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1cc(-n2nnc(C(=O)N3CCN(c4ccccc4)CC3)c2-c2ccncc2)ccc1F
InChIInChI=1S/C25H23FN6O/c1-18-17-21(7-8-22(18)26)32-24(19-9-11-27-12-10-19)23(28-29-32)25(33)31-15-13-30(14-16-31)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3
InChIKeyVCPCHZOQBMRCLB-UHFFFAOYSA-N
XLogP3.74
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yl-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 53123737
1-(4-chloro-3-methylphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335514
1-(4-fluoro-3-methylphenyl)-N-[(3-methoxyphenyl)methyl]-5-pyridin-4-yltriazole-4-carboxamide
CID 53123727
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
5-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxylic acid
CID 53193015
1-(4-phenoxyphenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 53335493
1-(3,4-dimethylphenyl)-5-(3-fluorophenyl)triazole-4-carboxylic acid
CID 94940445
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
(2-phenylquinazolin-4-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 56941689
[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 136551228
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylpyrazol-3-yl]methanone
CID 90972119

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 53123656) is [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1cc(-n2nnc(C(=O)N3CCN(c4ccccc4)CC3)c2-c2ccncc2)ccc1F.
What is the InChIKey of [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is VCPCHZOQBMRCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-18-17-21(7-8-22(18)26)32-24(19-9-11-27-12-10-19)23(28-29-32)25(33)31-15-13-30(14-16-31)20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3.
What are the key properties of [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 442.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 53123656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).