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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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).