[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

C21H20F3NO3 — CID 132580068

IUPAC[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)19(27)25-20(16-11-5-2-6-12-16)14-8-7-13-17(20)28-18(26)15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,25,27)/t17-,20-/m1/s1
InChIKeySHGCWAULJAUDKZ-YLJYHZDGSA-N
MW391.39 g/mol
LogP4.36
Rot. Bonds4

About [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (PubChem CID 132580068) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
PubChem CID132580068
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)19(27)25-20(16-11-5-2-6-12-16)14-8-7-13-17(20)28-18(26)15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,25,27)/t17-,20-/m1/s1
InChIKeySHGCWAULJAUDKZ-YLJYHZDGSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate 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

ethyl 2-(benzyloxy)-3,3,3-trifluoro-N-(phenylcarbonyl)alaninate
CID 2728966
[2-(Benzylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 4193806
2-[(4-Fluorobenzoyl)amino]ethyl 4-fluorobenzoate
CID 22310468
[2-(Tert-butylamino)-2-oxo-1-phenylethyl] benzoate
CID 102255833
[2-(Benzhydrylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2352036
[3-(Trifluoromethyl)phenyl]methyl 2-[(3-methylbenzoyl)amino]acetate
CID 2437107
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzamide
CID 2817603
[2-(Benzhydrylamino)-2-oxoethyl] 2-fluorobenzoate
CID 5216142
2-[[3-Fluoro-5-(trifluoromethyl)benzoyl]amino]ethyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 70689100
[(1S)-1-phenylethyl] 2-benzamidoacetate
CID 90680479
[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate
CID 127051194
[(E)-1-[(4-methylbenzoyl)amino]-4-phenylbut-3-en-2-yl] 4-methylbenzoate
CID 145961330

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The IUPAC name of [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (CID 132580068) is [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The canonical SMILES for [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is O=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The InChIKey is SHGCWAULJAUDKZ-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H20F3NO3/c22-21(23,24)19(27)25-20(16-11-5-2-6-12-16)14-8-7-13-17(20)28-18(26)15-9-3-1-4-10-15/h1-6,9-12,17H,7-8,13-14H2,(H,25,27)/t17-,20-/m1/s1.
What are the key properties of [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
[(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate has a molecular weight of 391.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is sourced from PubChem (CID 132580068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).