N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide

C16H9F3N4O3 — CID 152673627

IUPACN-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ncnc2ccc([N+](=O)[O-])cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9F3N4O3/c17-16(18,19)10-3-1-2-9(6-10)15(24)22-14-12-7-11(23(25)26)4-5-13(12)20-8-21-14/h1-8H,(H,20,21,22,24)
InChIKeyZMBPGUMQBGWPCL-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.81
Rot. Bonds3

About N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide

N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 152673627) has the molecular formula C16H9F3N4O3 and a molecular weight of 362.27 g/mol. Its IUPAC name is N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
PubChem CID152673627
Molecular FormulaC16H9F3N4O3
Molecular Weight362.27 g/mol
Exact Mass362.06
IUPAC NameN-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1ncnc2ccc([N+](=O)[O-])cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9F3N4O3/c17-16(18,19)10-3-1-2-9(6-10)15(24)22-14-12-7-11(23(25)26)4-5-13(12)20-8-21-14/h1-8H,(H,20,21,22,24)
InChIKeyZMBPGUMQBGWPCL-UHFFFAOYSA-N
XLogP3.81
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.81
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'}

Analyze N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-nitro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 16850466
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 5328200
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121273672
N-(2-aminophenyl)-4-[(6-nitroquinazolin-4-yl)amino]benzamide
CID 71470924
2-(hydroxymethyl)-2-[(6-nitroquinazolin-4-yl)amino]propane-1,3-diol
CID 107849416
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
N-[6-[3-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58154674
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875

Frequently Asked Questions

What is the IUPAC name of N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide (CID 152673627) is N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide is O=C(Nc1ncnc2ccc([N+](=O)[O-])cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is ZMBPGUMQBGWPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O3/c17-16(18,19)10-3-1-2-9(6-10)15(24)22-14-12-7-11(23(25)26)4-5-13(12)20-8-21-14/h1-8H,(H,20,21,22,24).
What are the key properties of N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide?
N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 362.27 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 152673627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).