N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

C29H20F6N4O3 — CID 47093559

IUPACN-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C29H20F6N4O3/c30-28(31,32)21-15-19(36-25(40)17-7-3-1-4-8-17)11-13-23(21)38-27(42)39-24-14-12-20(16-22(24)29(33,34)35)37-26(41)18-9-5-2-6-10-18/h1-16H,(H,36,40)(H,37,41)(H2,38,39,42)
InChIKeyWYUDWDXYJSAQRO-UHFFFAOYSA-N
MW586.49 g/mol
LogP7.87
Rot. Bonds6

About N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide

N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 47093559) has the molecular formula C29H20F6N4O3 and a molecular weight of 586.49 g/mol. Its IUPAC name is N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID47093559
Molecular FormulaC29H20F6N4O3
Molecular Weight586.49 g/mol
Exact Mass586.14
IUPAC NameN-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C29H20F6N4O3/c30-28(31,32)21-15-19(36-25(40)17-7-3-1-4-8-17)11-13-23(21)38-27(42)39-24-14-12-20(16-22(24)29(33,34)35)37-26(41)18-9-5-2-6-10-18/h1-16H,(H,36,40)(H,37,41)(H2,38,39,42)
InChIKeyWYUDWDXYJSAQRO-UHFFFAOYSA-N
XLogP7.87
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[1-[(1S)-1-hydroxy-2-methylpropyl]cyclopropyl]methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 97335706
N-[4-[(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 119037443
N-[4-[[2-(benzylcarbamoylamino)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 60587785
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
N-[4-[(2-ethoxy-3-pyridinyl)methylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 55743685
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
N-[4-[1-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 71685222
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
3-cyano-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55699331
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55764325
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 68919039

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide (CID 47093559) is N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F)Nc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WYUDWDXYJSAQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N4O3/c30-28(31,32)21-15-19(36-25(40)17-7-3-1-4-8-17)11-13-23(21)38-27(42)39-24-14-12-20(16-22(24)29(33,34)35)37-26(41)18-9-5-2-6-10-18/h1-16H,(H,36,40)(H,37,41)(H2,38,39,42).
What are the key properties of N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide?
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 586.49 g/mol, XLogP of 7.87, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 47093559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).