N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide

C27H21F3N4O2 — CID 139914006

IUPACN-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide
SMILESO=C(NNc1ccccc1C(F)(F)F)c1ccc(Nc2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C27H21F3N4O2/c28-27(29,30)23-11-4-5-12-24(23)33-34-26(36)18-13-15-21(16-14-18)31-22-10-6-7-19(17-22)25(35)32-20-8-2-1-3-9-20/h1-17,31,33H,(H,32,35)(H,34,36)
InChIKeyAFHAZOJMKSEPSF-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.46
Rot. Bonds7

About N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide

N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide (PubChem CID 139914006) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide.

Molecular Properties

Compound NameN-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide
PubChem CID139914006
Molecular FormulaC27H21F3N4O2
Molecular Weight490.49 g/mol
Exact Mass490.16
IUPAC NameN-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide
SMILESO=C(NNc1ccccc1C(F)(F)F)c1ccc(Nc2cccc(C(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C27H21F3N4O2/c28-27(29,30)23-11-4-5-12-24(23)33-34-26(36)18-13-15-21(16-14-18)31-22-10-6-7-19(17-22)25(35)32-20-8-2-1-3-9-20/h1-17,31,33H,(H,32,35)(H,34,36)
InChIKeyAFHAZOJMKSEPSF-UHFFFAOYSA-N
XLogP6.46
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(anilinocarbamoyl)anilino]phenyl]benzamide
CID 139914016
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
4-iodo-N'-[2-(trifluoromethyl)phenyl]benzohydrazide
CID 55343394
1-N-(4-methylphenyl)-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109056986
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
N-[4-[[2-(trifluoromethyl)anilino]carbamoyl]phenyl]benzenesulfonamide
CID 25469578
N-[4-(3-acetylanilino)phenyl]benzamide
CID 112988119
N-[4-(3-fluoroanilino)phenyl]benzamide
CID 112988934
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
N-[4-(2-benzoylhydrazinyl)phenyl]benzamide
CID 23454945
3-N-phenyl-5-N-[2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109107800
N-(4-acetylphenyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109245712

Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide?
The IUPAC name of N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide (CID 139914006) is N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide.
What is the SMILES notation for N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide?
The canonical SMILES for N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide is O=C(NNc1ccccc1C(F)(F)F)c1ccc(Nc2cccc(C(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide?
The InChIKey is AFHAZOJMKSEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c28-27(29,30)23-11-4-5-12-24(23)33-34-26(36)18-13-15-21(16-14-18)31-22-10-6-7-19(17-22)25(35)32-20-8-2-1-3-9-20/h1-17,31,33H,(H,32,35)(H,34,36).
What are the key properties of N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide?
N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide has a molecular weight of 490.49 g/mol, XLogP of 6.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[4-[[2-(trifluoromethyl)anilino]carbamoyl]anilino]benzamide is sourced from PubChem (CID 139914006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).