N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide

C21H13F4N3O4 — CID 52598903

IUPACN-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C21H13F4N3O4/c22-13-7-5-12(6-8-13)19(29)26-14-9-10-17(16(11-14)21(23,24)25)27-20(30)15-3-1-2-4-18(15)28(31)32/h1-11H,(H,26,29)(H,27,30)
InChIKeyIRGHFIGWIREBHS-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide

N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide (PubChem CID 52598903) has the molecular formula C21H13F4N3O4 and a molecular weight of 447.34 g/mol. Its IUPAC name is N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide
PubChem CID52598903
Molecular FormulaC21H13F4N3O4
Molecular Weight447.34 g/mol
Exact Mass447.08
IUPAC NameN-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C21H13F4N3O4/c22-13-7-5-12(6-8-13)19(29)26-14-9-10-17(16(11-14)21(23,24)25)27-20(30)15-3-1-2-4-18(15)28(31)32/h1-11H,(H,26,29)(H,27,30)
InChIKeyIRGHFIGWIREBHS-UHFFFAOYSA-N
XLogP5.26
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3-fluoro-4-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 22245107
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1,3-benzodioxole-4-carboxamide
CID 55820000
N-[4-[(4-fluorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 55782346
2-fluoro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55764324
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 112831204
3-cyano-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55699331
2-fluoro-N-[4-[(4-pyrazol-1-ylbenzoyl)amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765236
N-[4-[[4-benzamido-2-(trifluoromethyl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 47093559
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55764325
2-fluoro-N-[4-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765716
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide (CID 52598903) is N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide is O=C(Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide?
The InChIKey is IRGHFIGWIREBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O4/c22-13-7-5-12(6-8-13)19(29)26-14-9-10-17(16(11-14)21(23,24)25)27-20(30)15-3-1-2-4-18(15)28(31)32/h1-11H,(H,26,29)(H,27,30).
What are the key properties of N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide?
N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide has a molecular weight of 447.34 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 52598903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).