2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone

C28H33F3O2 — CID 143379376

IUPAC2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone
SMILESCC[C@](O)(c1ccc(C(=O)C(C2CCC(Cc3ccccc3)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C28H33F3O2/c1-2-27(33,28(29,30)31)24-16-14-23(15-17-24)26(32)25(22-12-13-22)21-10-8-20(9-11-21)18-19-6-4-3-5-7-19/h3-7,14-17,20-22,25,33H,2,8-13,18H2,1H3/t20?,21?,25?,27-/m0/s1
InChIKeyPSLAQNLMUMJPCY-VWLPZBRDSA-N
MW458.56 g/mol
LogP7.10
Rot. Bonds8

About 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone

2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone (PubChem CID 143379376) has the molecular formula C28H33F3O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone
PubChem CID143379376
Molecular FormulaC28H33F3O2
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone
SMILESCC[C@](O)(c1ccc(C(=O)C(C2CCC(Cc3ccccc3)CC2)C2CC2)cc1)C(F)(F)F
InChIInChI=1S/C28H33F3O2/c1-2-27(33,28(29,30)31)24-16-14-23(15-17-24)26(32)25(22-12-13-22)21-10-8-20(9-11-21)18-19-6-4-3-5-7-19/h3-7,14-17,20-22,25,33H,2,8-13,18H2,1H3/t20?,21?,25?,27-/m0/s1
InChIKeyPSLAQNLMUMJPCY-VWLPZBRDSA-N
XLogP7.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253
cyclopropylmethylbenzene;ethane;methane
CID 142248267
(2R)-1-(4-benzylpiperidin-1-yl)-3-(4-fluorophenyl)-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
CID 30884834
4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid
CID 83959452
1,1,1-trifluoro-2,3-diphenylpropan-2-ol
CID 12697056
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
4-cyclopropyl-2-methyl-1-phenylbutan-1-one
CID 104845058
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone?
The IUPAC name of 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone (CID 143379376) is 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone.
What is the SMILES notation for 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone?
The canonical SMILES for 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone is CC[C@](O)(c1ccc(C(=O)C(C2CCC(Cc3ccccc3)CC2)C2CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone?
The InChIKey is PSLAQNLMUMJPCY-VWLPZBRDSA-N. The full InChI is InChI=1S/C28H33F3O2/c1-2-27(33,28(29,30)31)24-16-14-23(15-17-24)26(32)25(22-12-13-22)21-10-8-20(9-11-21)18-19-6-4-3-5-7-19/h3-7,14-17,20-22,25,33H,2,8-13,18H2,1H3/t20?,21?,25?,27-/m0/s1.
What are the key properties of 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone?
2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone has a molecular weight of 458.56 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone is sourced from PubChem (CID 143379376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).