3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid

C16H18F3NO3 — CID 99849409

IUPAC3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-6-2-4-11(8-13)14(21)20-9-10-3-1-5-12(7-10)15(22)23/h1,3,5,7,11,13H,2,4,6,8-9H2,(H,20,21)(H,22,23)/t11-,13+/m0/s1
InChIKeyGENJZJGQEIKDGJ-WCQYABFASA-N
MW329.32 g/mol
LogP3.37
Rot. Bonds4

About 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid

3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid (PubChem CID 99849409) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
PubChem CID99849409
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)c1
InChIInChI=1S/C16H18F3NO3/c17-16(18,19)13-6-2-4-11(8-13)14(21)20-9-10-3-1-5-12(7-10)15(22)23/h1,3,5,7,11,13H,2,4,6,8-9H2,(H,20,21)(H,22,23)/t11-,13+/m0/s1
InChIKeyGENJZJGQEIKDGJ-WCQYABFASA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
N-[(1-benzylpyrazol-4-yl)methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 47057300
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
CID 129435040
N-[3-(methylaminomethyl)phenyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119441034
2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
CID 166317989
3-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]benzamide
CID 60977331
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
N-benzylcyclobutanecarboxamide
CID 730128
3-[2-(cycloheptanecarbonylamino)ethyl]benzoic acid
CID 63795982
3-[2-(cyclohexanecarbonylamino)ethyl]benzoic acid
CID 63795104

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid (CID 99849409) is 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)c1.
What is the InChIKey of 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
The InChIKey is GENJZJGQEIKDGJ-WCQYABFASA-N. The full InChI is InChI=1S/C16H18F3NO3/c17-16(18,19)13-6-2-4-11(8-13)14(21)20-9-10-3-1-5-12(7-10)15(22)23/h1,3,5,7,11,13H,2,4,6,8-9H2,(H,20,21)(H,22,23)/t11-,13+/m0/s1.
What are the key properties of 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid?
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid has a molecular weight of 329.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 99849409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).