(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one

C27H36F3N3O — CID 149244199

IUPAC(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
SMILESCc1ccc(CC(=O)C[C@H](CC(F)(F)F)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C27H36F3N3O/c1-16(2)9-19-11-21(12-19)25-31-32-26(33(25)23-7-8-23)22(15-27(28,29)30)14-24(34)13-20-6-5-17(3)10-18(20)4/h5-6,10,16,19,21-23H,7-9,11-15H2,1-4H3/t19?,21?,22-/m1/s1
InChIKeyXMTWCJFMWDGMJB-KITAHSCOSA-N
MW475.60 g/mol
LogP7.01
Rot. Bonds10

About (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one

(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one (PubChem CID 149244199) has the molecular formula C27H36F3N3O and a molecular weight of 475.60 g/mol. Its IUPAC name is (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
PubChem CID149244199
Molecular FormulaC27H36F3N3O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC Name(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one
SMILESCc1ccc(CC(=O)C[C@H](CC(F)(F)F)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C27H36F3N3O/c1-16(2)9-19-11-21(12-19)25-31-32-26(33(25)23-7-8-23)22(15-27(28,29)30)14-24(34)13-20-6-5-17(3)10-18(20)4/h5-6,10,16,19,21-23H,7-9,11-15H2,1-4H3/t19?,21?,22-/m1/s1
InChIKeyXMTWCJFMWDGMJB-KITAHSCOSA-N
XLogP7.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one?
The IUPAC name of (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one (CID 149244199) is (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one.
What is the SMILES notation for (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one?
The canonical SMILES for (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one is Cc1ccc(CC(=O)C[C@H](CC(F)(F)F)c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one?
The InChIKey is XMTWCJFMWDGMJB-KITAHSCOSA-N. The full InChI is InChI=1S/C27H36F3N3O/c1-16(2)9-19-11-21(12-19)25-31-32-26(33(25)23-7-8-23)22(15-27(28,29)30)14-24(34)13-20-6-5-17(3)10-18(20)4/h5-6,10,16,19,21-23H,7-9,11-15H2,1-4H3/t19?,21?,22-/m1/s1.
What are the key properties of (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one?
(4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one has a molecular weight of 475.60 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)-6,6,6-trifluorohexan-2-one is sourced from PubChem (CID 149244199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).