4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one

C25H28FN5O2 — CID 110250456

IUPAC4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one
SMILESCc1nc(C)n(C(C)CC(=O)N2CCNC(=O)C2Cc2ccccc2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H28FN5O2/c1-16(31-18(3)28-17(2)29-31)14-24(32)30-13-12-27-25(33)23(30)15-20-6-4-5-7-22(20)19-8-10-21(26)11-9-19/h4-11,16,23H,12-15H2,1-3H3,(H,27,33)
InChIKeyJWPSTAWUEXURQN-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.22
Rot. Bonds6

About 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one

4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one (PubChem CID 110250456) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one
PubChem CID110250456
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one
SMILESCc1nc(C)n(C(C)CC(=O)N2CCNC(=O)C2Cc2ccccc2-c2ccc(F)cc2)n1
InChIInChI=1S/C25H28FN5O2/c1-16(31-18(3)28-17(2)29-31)14-24(32)30-13-12-27-25(33)23(30)15-20-6-4-5-7-22(20)19-8-10-21(26)11-9-19/h4-11,16,23H,12-15H2,1-3H3,(H,27,33)
InChIKeyJWPSTAWUEXURQN-UHFFFAOYSA-N
XLogP3.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one with MolForge

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Related Compounds

(3S)-4-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one
CID 95811923
(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558423
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
(3S)-4-[(2R)-2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95811829
4-[2-(4-methylphenoxy)propanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 110250413
(3S)-4-[4-(2-fluorophenoxy)butanoyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperazin-2-one
CID 95811827
3-[[2-(3-methylphenyl)phenyl]methyl]-4-[2-(3,4,5-trimethylpyrazol-1-yl)acetyl]piperazin-2-one
CID 155983007
(3S)-4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 124964453
4-(2-methyl-1,3-benzothiazole-6-carbonyl)-3-[(2-phenylphenyl)methyl]piperazin-2-one
CID 110088239
(3R)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-methyl-4-[3-(5-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 95811931
1-ethyl-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)piperazin-2-one
CID 110088248
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one (CID 110250456) is 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one is Cc1nc(C)n(C(C)CC(=O)N2CCNC(=O)C2Cc2ccccc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one?
The InChIKey is JWPSTAWUEXURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16(31-18(3)28-17(2)29-31)14-24(32)30-13-12-27-25(33)23(30)15-20-6-4-5-7-22(20)19-8-10-21(26)11-9-19/h4-11,16,23H,12-15H2,1-3H3,(H,27,33).
What are the key properties of 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one?
4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one has a molecular weight of 449.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)butanoyl]-3-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 110250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).