[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

C22H22F3NO3 — CID 132580073

IUPAC[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESCc1ccc([C@@]2(NC(=O)C(F)(F)F)CCCC[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22F3NO3/c1-15-10-12-17(13-11-15)21(26-20(28)22(23,24)25)14-6-5-9-18(21)29-19(27)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
InChIKeyIMFFGAUXLZTFMU-RXVVDRJESA-N
MW405.42 g/mol
LogP4.67
Rot. Bonds4

About [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate

[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (PubChem CID 132580073) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
PubChem CID132580073
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate
SMILESCc1ccc([C@@]2(NC(=O)C(F)(F)F)CCCC[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H22F3NO3/c1-15-10-12-17(13-11-15)21(26-20(28)22(23,24)25)14-6-5-9-18(21)29-19(27)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
InChIKeyIMFFGAUXLZTFMU-RXVVDRJESA-N
XLogP4.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The IUPAC name of [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate (CID 132580073) is [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate.
What is the SMILES notation for [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The canonical SMILES for [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is Cc1ccc([C@@]2(NC(=O)C(F)(F)F)CCCC[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
The InChIKey is IMFFGAUXLZTFMU-RXVVDRJESA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-15-10-12-17(13-11-15)21(26-20(28)22(23,24)25)14-6-5-9-18(21)29-19(27)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,26,28)/t18-,21-/m0/s1.
What are the key properties of [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate?
[(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate has a molecular weight of 405.42 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] benzoate is sourced from PubChem (CID 132580073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).