methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate

C29H27F3N2O4 — CID 69233714

IUPACmethyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1C(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H27F3N2O4/c1-38-27(36)25-5-3-2-4-24(25)26(35)20-8-6-18(7-9-20)19-10-14-22(15-11-19)33-28(37)34-23-16-12-21(13-17-23)29(30,31)32/h6-17,24-25H,2-5H2,1H3,(H2,33,34,37)
InChIKeyGHKWEUSMKIGYNU-UHFFFAOYSA-N
MW524.54 g/mol
LogP7.18
Rot. Bonds6

About methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate

methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate (PubChem CID 69233714) has the molecular formula C29H27F3N2O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate
PubChem CID69233714
Molecular FormulaC29H27F3N2O4
Molecular Weight524.54 g/mol
Exact Mass524.19
IUPAC Namemethyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1C(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H27F3N2O4/c1-38-27(36)25-5-3-2-4-24(25)26(35)20-8-6-18(7-9-20)19-10-14-22(15-11-19)33-28(37)34-23-16-12-21(13-17-23)29(30,31)32/h6-17,24-25H,2-5H2,1H3,(H2,33,34,37)
InChIKeyGHKWEUSMKIGYNU-UHFFFAOYSA-N
XLogP7.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylic acid
CID 69231992
trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
CID 11416053
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
1-[4-(4-methoxypiperidin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 71809702
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
N-(4-phenylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46599278
trans-(1R,2R)-2-[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 24864912
1-(4-methylphenyl)-3-[[(3R)-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methyl]urea
CID 52513508
trans-(1R,2R)-2-[4-[4-[(4-ethoxybenzoyl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11983467
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate (CID 69233714) is methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate is COC(=O)C1CCCCC1C(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate?
The InChIKey is GHKWEUSMKIGYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4/c1-38-27(36)25-5-3-2-4-24(25)26(35)20-8-6-18(7-9-20)19-10-14-22(15-11-19)33-28(37)34-23-16-12-21(13-17-23)29(30,31)32/h6-17,24-25H,2-5H2,1H3,(H2,33,34,37).
What are the key properties of methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate?
methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate has a molecular weight of 524.54 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 69233714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).