2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid

C28H25F3N2O4 — CID 69231992

IUPAC2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)C3CCCCC3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H25F3N2O4/c29-28(30,31)23-7-3-4-8-24(23)33-27(37)32-20-15-13-18(14-16-20)17-9-11-19(12-10-17)25(34)21-5-1-2-6-22(21)26(35)36/h3-4,7-16,21-22H,1-2,5-6H2,(H,35,36)(H2,32,33,37)
InChIKeyYNJPASNAXJNZLX-UHFFFAOYSA-N
MW510.51 g/mol
LogP7.09
Rot. Bonds6

About 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid

2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid (PubChem CID 69231992) has the molecular formula C28H25F3N2O4 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
PubChem CID69231992
Molecular FormulaC28H25F3N2O4
Molecular Weight510.51 g/mol
Exact Mass510.18
IUPAC Name2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc(C(=O)C3CCCCC3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C28H25F3N2O4/c29-28(30,31)23-7-3-4-8-24(23)33-27(37)32-20-15-13-18(14-16-20)17-9-11-19(12-10-17)25(34)21-5-1-2-6-22(21)26(35)36/h3-4,7-16,21-22H,1-2,5-6H2,(H,35,36)(H2,32,33,37)
InChIKeyYNJPASNAXJNZLX-UHFFFAOYSA-N
XLogP7.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24864912
trans-(1R,2R)-2-[4-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24866193
methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate
CID 69233714
trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69242222
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
2-[(2-tert-butylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 22688945
1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43992565
2-amino-N-[2-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 64817726
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
cis-(1R,2S)-2-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 2725092
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid (CID 69231992) is 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(C(=O)C3CCCCC3C(=O)O)cc2)cc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YNJPASNAXJNZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O4/c29-28(30,31)23-7-3-4-8-24(23)33-27(37)32-20-15-13-18(14-16-20)17-9-11-19(12-10-17)25(34)21-5-1-2-6-22(21)26(35)36/h3-4,7-16,21-22H,1-2,5-6H2,(H,35,36)(H2,32,33,37).
What are the key properties of 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid?
2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid has a molecular weight of 510.51 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).