[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate

C22H22F3NO3 — CID 4168101

IUPAC[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
SMILESO=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)17-12-7-13-18(14-17)26-20(27)19(15-8-3-1-4-9-15)29-21(28)16-10-5-2-6-11-16/h1,3-4,7-9,12-14,16,19H,2,5-6,10-11H2,(H,26,27)
InChIKeyLWISDNRBIDROHJ-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.51
Rot. Bonds5

About [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate

[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate (PubChem CID 4168101) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
PubChem CID4168101
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate
SMILESO=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)17-12-7-13-18(14-17)26-20(27)19(15-8-3-1-4-9-15)29-21(28)16-10-5-2-6-11-16/h1,3-4,7-9,12-14,16,19H,2,5-6,10-11H2,(H,26,27)
InChIKeyLWISDNRBIDROHJ-UHFFFAOYSA-N
XLogP5.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclopropanecarboxylate
CID 7863853
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] cyclopentanecarboxylate
CID 42900734
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2126354
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] cyclobutanecarboxylate
CID 8019081
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3428865
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863182
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 24631108
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 5022068
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
CID 37167913

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate?
The IUPAC name of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate (CID 4168101) is [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate?
The canonical SMILES for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate is O=C(OC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1)C1CCCCC1.
What is the InChIKey of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate?
The InChIKey is LWISDNRBIDROHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c23-22(24,25)17-12-7-13-18(14-17)26-20(27)19(15-8-3-1-4-9-15)29-21(28)16-10-5-2-6-11-16/h1,3-4,7-9,12-14,16,19H,2,5-6,10-11H2,(H,26,27).
What are the key properties of [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate?
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate has a molecular weight of 405.42 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] cyclohexanecarboxylate is sourced from PubChem (CID 4168101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).