[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C18H22F3NO3 — CID 11907176

IUPAC[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)CCC[C@@H]1C
InChIInChI=1S/C18H22F3NO3/c1-11-4-3-5-15(12(11)2)22-16(23)10-25-17(24)13-6-8-14(9-7-13)18(19,20)21/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,22,23)/t11-,12+,15-/m0/s1
InChIKeyRIOKNFHYFZMURD-ZOWXZIJZSA-N
MW357.37 g/mol
LogP3.80
Rot. Bonds4

About [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 11907176) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID11907176
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESC[C@H]1[C@@H](NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)CCC[C@@H]1C
InChIInChI=1S/C18H22F3NO3/c1-11-4-3-5-15(12(11)2)22-16(23)10-25-17(24)13-6-8-14(9-7-13)18(19,20)21/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,22,23)/t11-,12+,15-/m0/s1
InChIKeyRIOKNFHYFZMURD-ZOWXZIJZSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 11907720
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-benzoylbenzoate
CID 11890165
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 11919406
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 51724214
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 11916949
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 4568779
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 11923071
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 11902522

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 11907176) is [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is C[C@H]1[C@@H](NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)CCC[C@@H]1C.
What is the InChIKey of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is RIOKNFHYFZMURD-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-11-4-3-5-15(12(11)2)22-16(23)10-25-17(24)13-6-8-14(9-7-13)18(19,20)21/h6-9,11-12,15H,3-5,10H2,1-2H3,(H,22,23)/t11-,12+,15-/m0/s1.
What are the key properties of [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 357.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 11907176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).