3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid

C13H18F3NO3 — CID 129470119

IUPAC3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)C1
InChIInChI=1S/C13H18F3NO3/c14-13(15,16)9-3-1-2-7(4-9)11(18)17-10-5-8(6-10)12(19)20/h7-10H,1-6H2,(H,17,18)(H,19,20)/t7-,8?,9-,10?/m0/s1
InChIKeyZHEIUEYQDXYAHY-FMLYDFSMSA-N
MW293.29 g/mol
LogP2.33
Rot. Bonds3

About 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid

3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 129470119) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID129470119
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)C1
InChIInChI=1S/C13H18F3NO3/c14-13(15,16)9-3-1-2-7(4-9)11(18)17-10-5-8(6-10)12(19)20/h7-10H,1-6H2,(H,17,18)(H,19,20)/t7-,8?,9-,10?/m0/s1
InChIKeyZHEIUEYQDXYAHY-FMLYDFSMSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
N-(2-aminocyclopropyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 81470117
N-cyclopropyl-3-(trifluoromethyl)cyclopentane-1-carboxamide
CID 126783084
N-piperidin-3-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide;hydrochloride
CID 119426864
N-(2-methylpiperidin-4-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106995136
N-(5-methylpiperidin-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107585035
N-[2-(bromomethyl)cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106367196
cis-(1R,2S)-2-[[(1S,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124833159
(3R)-N-[3-(trifluoromethyl)cyclohexyl]piperidine-3-carboxamide
CID 81124272
2,2-dimethyl-3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 81368776
4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
CID 55517058
N-(4-methylpyrrolidin-3-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104826195

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid (CID 129470119) is 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid is O=C(O)C1CC(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)C1.
What is the InChIKey of 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ZHEIUEYQDXYAHY-FMLYDFSMSA-N. The full InChI is InChI=1S/C13H18F3NO3/c14-13(15,16)9-3-1-2-7(4-9)11(18)17-10-5-8(6-10)12(19)20/h7-10H,1-6H2,(H,17,18)(H,19,20)/t7-,8?,9-,10?/m0/s1.
What are the key properties of 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3S)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 129470119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).