2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

C21H12ClF3N2O5 — CID 5001332

IUPAC2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12ClF3N2O5/c22-17-10-5-12(11-18(17)27(30)31)19(28)15-3-1-2-4-16(15)20(29)26-13-6-8-14(9-7-13)32-21(23,24)25/h1-11H,(H,26,29)
InChIKeyBBRWLWJTTWLKLO-UHFFFAOYSA-N
MW464.78 g/mol
LogP5.63
Rot. Bonds6

About 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide

2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 5001332) has the molecular formula C21H12ClF3N2O5 and a molecular weight of 464.78 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID5001332
Molecular FormulaC21H12ClF3N2O5
Molecular Weight464.78 g/mol
Exact Mass464.04
IUPAC Name2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H12ClF3N2O5/c22-17-10-5-12(11-18(17)27(30)31)19(28)15-3-1-2-4-16(15)20(29)26-13-6-8-14(9-7-13)32-21(23,24)25/h1-11H,(H,26,29)
InChIKeyBBRWLWJTTWLKLO-UHFFFAOYSA-N
XLogP5.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-chloro-3-nitrobenzoyl)-N-[4-(4-chlorophenoxy)phenyl]benzamide
CID 3358329
N-(3-chloro-4-fluorophenyl)-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 18271698
2-(4-chloro-3-nitrobenzoyl)-N-(2,4-dimethoxyphenyl)benzamide
CID 2558490
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
2-chloro-4-(2,2-difluoroethylamino)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 86666470
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
N-(4-chloro-3-nitrophenyl)-2-iodobenzamide
CID 3343277

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 5001332) is 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is BBRWLWJTTWLKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O5/c22-17-10-5-12(11-18(17)27(30)31)19(28)15-3-1-2-4-16(15)20(29)26-13-6-8-14(9-7-13)32-21(23,24)25/h1-11H,(H,26,29).
What are the key properties of 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide?
2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 464.78 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-nitrobenzoyl)-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 5001332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).