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

C29H20F6N2O3 — CID 87152451

IUPAC4-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)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20F6N2O3/c30-28(31,32)23-10-4-8-21(16-23)27(18-19-6-2-1-3-7-19,22-9-5-11-24(17-22)29(33,34)35)36-26(38)20-12-14-25(15-13-20)37(39)40/h1-17H,18H2,(H,36,38)
InChIKeySBGWMSZRSBUDJX-UHFFFAOYSA-N
MW558.48 g/mol
LogP7.55
Rot. Bonds7

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

4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 87152451) has the molecular formula C29H20F6N2O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID87152451
Molecular FormulaC29H20F6N2O3
Molecular Weight558.48 g/mol
Exact Mass558.14
IUPAC Name4-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)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20F6N2O3/c30-28(31,32)23-10-4-8-21(16-23)27(18-19-6-2-1-3-7-19,22-9-5-11-24(17-22)29(33,34)35)36-26(38)20-12-14-25(15-13-20)37(39)40/h1-17H,18H2,(H,36,38)
InChIKeySBGWMSZRSBUDJX-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'}

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Related Compounds

4-methyl-3-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59458519
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
N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 59459002
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
2,3-difluoro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 59459335
2,2-dimethyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 59459518
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
3-methyl-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
CID 59459100
N-[(1R)-1-(4-fluoro-3-propan-2-yloxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 59459541
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
N-[(1R)-1-[3-[(1R)-1-cyanoethoxy]-4-fluorophenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(trifluoromethyl)benzamide
CID 140633363

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 87152451) is 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-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)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is SBGWMSZRSBUDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F6N2O3/c30-28(31,32)23-10-4-8-21(16-23)27(18-19-6-2-1-3-7-19,22-9-5-11-24(17-22)29(33,34)35)36-26(38)20-12-14-25(15-13-20)37(39)40/h1-17H,18H2,(H,36,38).
What are the key properties of 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide?
4-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 4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 87152451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).