2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide

C36H28F3N3O3 — CID 70144080

IUPAC2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C36H28F3N3O3/c1-23-7-2-3-10-30(23)34(44)41-28-19-13-24(14-20-28)22-40-33(43)26-8-6-9-29(21-26)42-35(45)32-12-5-4-11-31(32)25-15-17-27(18-16-25)36(37,38)39/h2-21H,22H2,1H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyOCEBRGBFWLOWCR-UHFFFAOYSA-N
MW607.63 g/mol
LogP8.12
Rot. Bonds8

About 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide

2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide (PubChem CID 70144080) has the molecular formula C36H28F3N3O3 and a molecular weight of 607.63 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
PubChem CID70144080
Molecular FormulaC36H28F3N3O3
Molecular Weight607.63 g/mol
Exact Mass607.21
IUPAC Name2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C36H28F3N3O3/c1-23-7-2-3-10-30(23)34(44)41-28-19-13-24(14-20-28)22-40-33(43)26-8-6-9-29(21-26)42-35(45)32-12-5-4-11-31(32)25-15-17-27(18-16-25)36(37,38)39/h2-21H,22H2,1H3,(H,40,43)(H,41,44)(H,42,45)
InChIKeyOCEBRGBFWLOWCR-UHFFFAOYSA-N
XLogP8.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.63
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[4-[(4-methylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70145257
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144762
N-[3-[[4-(phenylsulfamoyl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70144706
N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092
N-[[4-(4-methylphenyl)phenyl]methyl]-5-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyridine-3-carboxamide
CID 12051304
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70142839
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 46535520
N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 86591518
diethyl-[2-[[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]ethyl]azanium
CID 2105849
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
1-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-2-carboxamide
CID 12051311
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide (CID 70144080) is 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide is Cc1ccccc1C(=O)Nc1ccc(CNC(=O)c2cccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide?
The InChIKey is OCEBRGBFWLOWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F3N3O3/c1-23-7-2-3-10-30(23)34(44)41-28-19-13-24(14-20-28)22-40-33(43)26-8-6-9-29(21-26)42-35(45)32-12-5-4-11-31(32)25-15-17-27(18-16-25)36(37,38)39/h2-21H,22H2,1H3,(H,40,43)(H,41,44)(H,42,45).
What are the key properties of 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide?
2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide has a molecular weight of 607.63 g/mol, XLogP of 8.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[3-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 70144080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).