[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

C21H19F4NO3 — CID 132580074

IUPAC[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H19F4NO3/c22-16-11-9-15(10-12-16)20(26-19(28)21(23,24)25)13-5-4-8-17(20)29-18(27)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,26,28)/t17-,20-/m1/s1
InChIKeyCHUYGOHFXOJLMP-YLJYHZDGSA-N
MW409.38 g/mol
LogP4.50
Rot. Bonds4

About [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (PubChem CID 132580074) has the molecular formula C21H19F4NO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
PubChem CID132580074
Molecular FormulaC21H19F4NO3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESO=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H19F4NO3/c22-16-11-9-15(10-12-16)20(26-19(28)21(23,24)25)13-5-4-8-17(20)29-18(27)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,26,28)/t17-,20-/m1/s1
InChIKeyCHUYGOHFXOJLMP-YLJYHZDGSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The IUPAC name of [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (CID 132580074) is [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The canonical SMILES for [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is O=C(O[C@@H]1CCCC[C@@]1(NC(=O)C(F)(F)F)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The InChIKey is CHUYGOHFXOJLMP-YLJYHZDGSA-N. The full InChI is InChI=1S/C21H19F4NO3/c22-16-11-9-15(10-12-16)20(26-19(28)21(23,24)25)13-5-4-8-17(20)29-18(27)14-6-2-1-3-7-14/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,26,28)/t17-,20-/m1/s1.
What are the key properties of [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
[(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate has a molecular weight of 409.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is sourced from PubChem (CID 132580074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).