4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide

C30H22F6N2O3 — CID 59458519

IUPAC4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1ccc(C(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C30H22F6N2O3/c1-19-13-14-21(15-26(19)38(40)41)27(39)37-28(18-20-7-3-2-4-8-20,22-9-5-11-24(16-22)29(31,32)33)23-10-6-12-25(17-23)30(34,35)36/h2-17H,18H2,1H3,(H,37,39)
InChIKeyKOTLQWLXQCYAEF-UHFFFAOYSA-N
MW572.51 g/mol
LogP7.86
Rot. Bonds7

About 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide

4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 59458519) has the molecular formula C30H22F6N2O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID59458519
Molecular FormulaC30H22F6N2O3
Molecular Weight572.51 g/mol
Exact Mass572.15
IUPAC Name4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCc1ccc(C(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C30H22F6N2O3/c1-19-13-14-21(15-26(19)38(40)41)27(39)37-28(18-20-7-3-2-4-8-20,22-9-5-11-24(16-22)29(31,32)33)23-10-6-12-25(17-23)30(34,35)36/h2-17H,18H2,1H3,(H,37,39)
InChIKeyKOTLQWLXQCYAEF-UHFFFAOYSA-N
XLogP7.86
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 58897891
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-3-carboxamide
CID 59458588
3-methyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 59459100
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 59459002
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 59459541
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 59458519) is 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide is Cc1ccc(C(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is KOTLQWLXQCYAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6N2O3/c1-19-13-14-21(15-26(19)38(40)41)27(39)37-28(18-20-7-3-2-4-8-20,22-9-5-11-24(16-22)29(31,32)33)23-10-6-12-25(17-23)30(34,35)36/h2-17H,18H2,1H3,(H,37,39).
What are the key properties of 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 572.51 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 59458519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).