[(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

C23H20F3NO4 — CID 132580079

IUPAC[(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C23H20F3NO4/c24-23(25,26)21(29)27-22(19-14-16-10-4-5-11-17(16)30-19)13-7-6-12-18(22)31-20(28)15-8-2-1-3-9-15/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,29)/t18-,22+/m1/s1
InChIKeyPXONCTPSOCVQGR-GCJKJVERSA-N
MW431.41 g/mol
LogP5.11
Rot. Bonds4

About [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

[(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (PubChem CID 132580079) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
PubChem CID132580079
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name[(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1cc2ccccc2o1)c1ccccc1
InChIInChI=1S/C23H20F3NO4/c24-23(25,26)21(29)27-22(19-14-16-10-4-5-11-17(16)30-19)13-7-6-12-18(22)31-20(28)15-8-2-1-3-9-15/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,29)/t18-,22+/m1/s1
InChIKeyPXONCTPSOCVQGR-GCJKJVERSA-N
XLogP5.11
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate with MolForge

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Related Compounds

[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
CID 132580074
[(5S,6S)-4-oxo-2-(trifluoromethyl)-1-oxaspiro[4.5]dec-2-en-6-yl] benzoate
CID 15882846
[(1S,2R)-2-benzoyloxy-2-methylcyclohexyl] benzoate
CID 7107271
[1-(1-benzofuran-2-yl)cyclohexyl] N-phenylcarbamate
CID 154393545
1-(1-benzofuran-2-yl)-2-tert-butylcyclohexan-1-ol
CID 114722905
[(1R,2S)-2-(methylcarbamothioyl)-2-quinolin-3-ylcyclohexyl] benzoate
CID 22847527
[(1S,2R)-2-[(1S)-1-hydroxy-2-methylpropyl]-2-phenylcyclohexyl] benzoate
CID 102018460
[(2S,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 11653681
[(2R,3S,4S,6S)-6-methoxy-2,4-dimethyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] benzoate
CID 71652603
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
[(1aR,4aS,5R,8aS)-4a-methyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl] benzoate
CID 11403441
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The IUPAC name of [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (CID 132580079) is [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The canonical SMILES for [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is O=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1cc2ccccc2o1)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The InChIKey is PXONCTPSOCVQGR-GCJKJVERSA-N. The full InChI is InChI=1S/C23H20F3NO4/c24-23(25,26)21(29)27-22(19-14-16-10-4-5-11-17(16)30-19)13-7-6-12-18(22)31-20(28)15-8-2-1-3-9-15/h1-5,8-11,14,18H,6-7,12-13H2,(H,27,29)/t18-,22+/m1/s1.
What are the key properties of [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
[(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate has a molecular weight of 431.41 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(1-benzofuran-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is sourced from PubChem (CID 132580079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).