cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate

C16H18F3NO3 — CID 97029827

IUPACcis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)11-7-3-5-9-13(11)20-14(21)10-6-2-4-8-12(10)16(17,18)19/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyGCQCRTYHRRQJPX-YPMHNXCESA-N
MW329.32 g/mol
LogP3.17
Rot. Bonds3

About cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate

cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate (PubChem CID 97029827) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
PubChem CID97029827
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namecis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-23-15(22)11-7-3-5-9-13(11)20-14(21)10-6-2-4-8-12(10)16(17,18)19/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,20,21)/t11-,13+/m1/s1
InChIKeyGCQCRTYHRRQJPX-YPMHNXCESA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-methoxycycloheptyl]-2-(trifluoromethyl)benzamide
CID 110125899
methyl 2-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]cycloheptane-1-carboxylate
CID 75440536
N-[2-(chloromethyl)cyclohexyl]-2-(trifluoromethyl)benzamide
CID 106366776
N-[(1R,2R)-2-(4-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)benzamide
CID 125465080
N-(4-methoxypyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 74883319
2-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(trifluoromethyl)benzamide
CID 104956750
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
N-(2-amino-1-cyclopentylethyl)-2-(trifluoromethyl)benzamide
CID 106737225
cis-methyl (1R,2S)-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 97002361
N-(2-chlorocyclohexyl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 114301247
N-[2-(aminomethyl)cyclohexyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 119611281
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate (CID 97029827) is cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is GCQCRTYHRRQJPX-YPMHNXCESA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-23-15(22)11-7-3-5-9-13(11)20-14(21)10-6-2-4-8-12(10)16(17,18)19/h2,4,6,8,11,13H,3,5,7,9H2,1H3,(H,20,21)/t11-,13+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate?
cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 97029827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).