4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C17H14F3N3O4 — CID 8961424

IUPAC4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)27-13-6-4-12(5-7-13)22-16(24)10-1-8-14(21-11-2-3-11)15(9-10)23(25)26/h1,4-9,11,21H,2-3H2,(H,22,24)
InChIKeyOGMIUTIUFISSAQ-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.32
Rot. Bonds6

About 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 8961424) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID8961424
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC Name4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O4/c18-17(19,20)27-13-6-4-12(5-7-13)22-16(24)10-1-8-14(21-11-2-3-11)15(9-10)23(25)26/h1,4-9,11,21H,2-3H2,(H,22,24)
InChIKeyOGMIUTIUFISSAQ-UHFFFAOYSA-N
XLogP4.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.32
H-Bond Donors ≤ 52
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

4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
CID 119196636
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
4-(cyclopropylamino)-N-(2-fluoro-5-nitrophenyl)-3-nitrobenzamide
CID 55348491
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
4-(cyclopropylamino)-3-nitro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 36579381
4-(cyclopropylamino)-N'-(4-ethoxybenzoyl)-3-nitrobenzohydrazide
CID 9160811
N-(4-butoxy-2-methylphenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 52719706

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 8961424) is 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is OGMIUTIUFISSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c18-17(19,20)27-13-6-4-12(5-7-13)22-16(24)10-1-8-14(21-11-2-3-11)15(9-10)23(25)26/h1,4-9,11,21H,2-3H2,(H,22,24).
What are the key properties of 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 381.31 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 8961424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).