4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide

C34H32F6N4O2 — CID 157210760

IUPAC4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide
SMILESCNc1ccc(C(C)(c2ccc(NC(=O)c3ccc(C(C)(c4ccc(C(C)=O)cc4)C(F)(F)F)cc3)c(N)c2)C(F)(F)F)cc1N
InChIInChI=1S/C34H32F6N4O2/c1-19(45)20-5-9-22(10-6-20)31(2,33(35,36)37)23-11-7-21(8-12-23)30(46)44-29-16-14-25(18-27(29)42)32(3,34(38,39)40)24-13-15-28(43-4)26(41)17-24/h5-18,43H,41-42H2,1-4H3,(H,44,46)
InChIKeyNUVGEEUBJQBQDR-UHFFFAOYSA-N
MW642.64 g/mol
LogP8.08
Rot. Bonds8

About 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide

4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide (PubChem CID 157210760) has the molecular formula C34H32F6N4O2 and a molecular weight of 642.64 g/mol. Its IUPAC name is 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide
PubChem CID157210760
Molecular FormulaC34H32F6N4O2
Molecular Weight642.64 g/mol
Exact Mass642.24
IUPAC Name4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide
SMILESCNc1ccc(C(C)(c2ccc(NC(=O)c3ccc(C(C)(c4ccc(C(C)=O)cc4)C(F)(F)F)cc3)c(N)c2)C(F)(F)F)cc1N
InChIInChI=1S/C34H32F6N4O2/c1-19(45)20-5-9-22(10-6-20)31(2,33(35,36)37)23-11-7-21(8-12-23)30(46)44-29-16-14-25(18-27(29)42)32(3,34(38,39)40)24-13-15-28(43-4)26(41)17-24/h5-18,43H,41-42H2,1-4H3,(H,44,46)
InChIKeyNUVGEEUBJQBQDR-UHFFFAOYSA-N
XLogP8.08
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.64
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide with MolForge

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Related Compounds

4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide
CID 167543663
N-[2-amino-4-(trifluoromethyl)phenyl]benzamide
CID 16775395
N-(2-amino-4-chlorophenyl)-4-tert-butylbenzamide
CID 16777469
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
N-[2-amino-4-(trifluoromethyl)phenyl]-3-hydroxy-4-methylbenzamide
CID 16776129
N-[2-amino-4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 102921222
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
4-(4-acetylphenoxy)-N-[2-amino-4-[3-amino-4-(methylamino)phenyl]phenyl]benzamide;2-methyl-6-[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 158384502
4-acetyl-N-[2-hydroxy-4-methyl-5-[2,2,2-trifluoro-1-[4-hydroxy-2-methyl-5-(methylamino)phenyl]ethyl]phenyl]benzamide
CID 169074134
N-(2-aminophenyl)-4-(3-methyl-2,4-dioxopentan-3-yl)benzamide
CID 59376462
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methylsulfinylpropanamide
CID 61288881
3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
CID 91527526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide?
The IUPAC name of 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide (CID 157210760) is 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide?
The canonical SMILES for 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide is CNc1ccc(C(C)(c2ccc(NC(=O)c3ccc(C(C)(c4ccc(C(C)=O)cc4)C(F)(F)F)cc3)c(N)c2)C(F)(F)F)cc1N.
What is the InChIKey of 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide?
The InChIKey is NUVGEEUBJQBQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N4O2/c1-19(45)20-5-9-22(10-6-20)31(2,33(35,36)37)23-11-7-21(8-12-23)30(46)44-29-16-14-25(18-27(29)42)32(3,34(38,39)40)24-13-15-28(43-4)26(41)17-24/h5-18,43H,41-42H2,1-4H3,(H,44,46).
What are the key properties of 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide?
4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide has a molecular weight of 642.64 g/mol, XLogP of 8.08, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-acetylphenyl)-1,1,1-trifluoropropan-2-yl]-N-[2-amino-4-[2-[3-amino-4-(methylamino)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]benzamide is sourced from PubChem (CID 157210760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).