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

C29H20F6N2O3 — CID 58897891

IUPAC2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H20F6N2O3/c30-28(31,32)22-12-6-10-20(16-22)27(18-19-8-2-1-3-9-19,21-11-7-13-23(17-21)29(33,34)35)36-26(38)24-14-4-5-15-25(24)37(39)40/h1-17H,18H2,(H,36,38)
InChIKeyAQIQCCGLQHIZQL-UHFFFAOYSA-N
MW558.48 g/mol
LogP7.55
Rot. Bonds7

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

2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 58897891) has the molecular formula C29H20F6N2O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID58897891
Molecular FormulaC29H20F6N2O3
Molecular Weight558.48 g/mol
Exact Mass558.14
IUPAC Name2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESO=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H20F6N2O3/c30-28(31,32)22-12-6-10-20(16-22)27(18-19-8-2-1-3-9-19,21-11-7-13-23(17-21)29(33,34)35)36-26(38)24-14-4-5-15-25(24)37(39)40/h1-17H,18H2,(H,36,38)
InChIKeyAQIQCCGLQHIZQL-UHFFFAOYSA-N
XLogP7.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 57.55
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 2-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

2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335
4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451
4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59458519
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-3-carboxamide
CID 59458588
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 59459002
3-methyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 59459100
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
N-[1-[3-[difluoro(iodo)methyl]phenyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 162553639
3-chloro-2-fluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 59458504

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 58897891) is 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide is O=C(NC(Cc1ccccc1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is AQIQCCGLQHIZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O3/c30-28(31,32)22-12-6-10-20(16-22)27(18-19-8-2-1-3-9-19,21-11-7-13-23(17-21)29(33,34)35)36-26(38)24-14-4-5-15-25(24)37(39)40/h1-17H,18H2,(H,36,38).
What are the key properties of 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 558.48 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 58897891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).