1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one

C23H24FN5O2 — CID 42151876

IUPAC1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)c3cn(Cc4ccc(F)cc4)nn3)CC2=O)c1
InChIInChI=1S/C23H24FN5O2/c1-16-9-17(2)11-19(10-16)12-27-7-8-28(15-22(27)30)23(31)21-14-29(26-25-21)13-18-3-5-20(24)6-4-18/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3
InChIKeyVRCZHZMJYIFCPI-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.57
Rot. Bonds5

About 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one

1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one (PubChem CID 42151876) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one
PubChem CID42151876
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one
SMILESCc1cc(C)cc(CN2CCN(C(=O)c3cn(Cc4ccc(F)cc4)nn3)CC2=O)c1
InChIInChI=1S/C23H24FN5O2/c1-16-9-17(2)11-19(10-16)12-27-7-8-28(15-22(27)30)23(31)21-14-29(26-25-21)13-18-3-5-20(24)6-4-18/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3
InChIKeyVRCZHZMJYIFCPI-UHFFFAOYSA-N
XLogP2.57
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one with MolForge

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Related Compounds

Rufinamide
CID 129228
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrazine-3-carbonyl)pyrrolidine-3-carboxamide
CID 44433793
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-1-(2-methylpyrazine-5-carbonyl)-4-phenylpyrrolidine-3-carboxamide
CID 44433796
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-4-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylpyrazine-5-carbonyl)pyrrolidine-3-carboxamide
CID 44433799
CT-1
CID 154723741
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 648177
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
[(5S)-2-benzhydryl-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone
CID 3234612
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
CID 24818888
N-cyclopropyl-1-(2-{1-[(2'-methyl-3-biphenylyl)methyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide
CID 45244515

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one (CID 42151876) is 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one is Cc1cc(C)cc(CN2CCN(C(=O)c3cn(Cc4ccc(F)cc4)nn3)CC2=O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one?
The InChIKey is VRCZHZMJYIFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-16-9-17(2)11-19(10-16)12-27-7-8-28(15-22(27)30)23(31)21-14-29(26-25-21)13-18-3-5-20(24)6-4-18/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one?
1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one has a molecular weight of 421.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]-4-[1-[(4-fluorophenyl)methyl]triazole-4-carbonyl]piperazin-2-one is sourced from PubChem (CID 42151876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).