3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid

C21H20F3NO4 — CID 69111521

IUPAC3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2OC(F)(F)F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)29-18-9-5-4-8-16(18)15-11-10-14(20(27)28)12-17(15)25-19(26)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,25,26)(H,27,28)
InChIKeyQNWFKYYNUPXLFO-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.47
Rot. Bonds5

About 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid

3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid (PubChem CID 69111521) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid
PubChem CID69111521
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2OC(F)(F)F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C21H20F3NO4/c22-21(23,24)29-18-9-5-4-8-16(18)15-11-10-14(20(27)28)12-17(15)25-19(26)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,25,26)(H,27,28)
InChIKeyQNWFKYYNUPXLFO-UHFFFAOYSA-N
XLogP5.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 18072532
trans-(1R,3R)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-3-fluorocyclohexane-1-carboxamide;hydrochloride
CID 158244045
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
N-[2-amino-3-(trifluoromethoxy)phenyl]cyclopropanecarboxamide
CID 162470725
N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-1-(2,2,2-trifluoroacetyl)piperidine-2-carboxamide
CID 130292250
tert-butyl (2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 130292493
1-(3-aminopropanoyl)-N-[3-chloro-4-[2-(trifluoromethoxy)phenyl]phenyl]piperidine-4-carboxamide
CID 135389535
N-[2-(cyclopentanecarbonylamino)phenyl]cyclopentanecarboxamide
CID 837694
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
2-cyano-N-[2-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 168521827

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid?
The IUPAC name of 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid (CID 69111521) is 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid.
What is the SMILES notation for 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid?
The canonical SMILES for 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid is O=C(O)c1ccc(-c2ccccc2OC(F)(F)F)c(NC(=O)C2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid?
The InChIKey is QNWFKYYNUPXLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c22-21(23,24)29-18-9-5-4-8-16(18)15-11-10-14(20(27)28)12-17(15)25-19(26)13-6-2-1-3-7-13/h4-5,8-13H,1-3,6-7H2,(H,25,26)(H,27,28).
What are the key properties of 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid?
3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid has a molecular weight of 407.39 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonylamino)-4-[2-(trifluoromethoxy)phenyl]benzoic acid is sourced from PubChem (CID 69111521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).