2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone

C17H11F6N3O — CID 100951470

IUPAC2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone
SMILESCC(C)c1nc(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3cccnc3c2n1
InChIInChI=1S/C17H11F6N3O/c1-7(2)15-25-12-10(13(26-15)16(18,19)20)6-9(14(27)17(21,22)23)8-4-3-5-24-11(8)12/h3-7H,1-2H3
InChIKeyNYDBRHSBTBRWOI-UHFFFAOYSA-N
MW387.28 g/mol
LogP5.07
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone

2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone (PubChem CID 100951470) has the molecular formula C17H11F6N3O and a molecular weight of 387.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone
PubChem CID100951470
Molecular FormulaC17H11F6N3O
Molecular Weight387.28 g/mol
Exact Mass387.08
IUPAC Name2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone
SMILESCC(C)c1nc(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3cccnc3c2n1
InChIInChI=1S/C17H11F6N3O/c1-7(2)15-25-12-10(13(26-15)16(18,19)20)6-9(14(27)17(21,22)23)8-4-3-5-24-11(8)12/h3-7H,1-2H3
InChIKeyNYDBRHSBTBRWOI-UHFFFAOYSA-N
XLogP5.07
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone 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

2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone
CID 100951468
2,2,2-trifluoro-1-[8-(propan-2-ylamino)-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone
CID 23243558
2,2,2-trifluoro-1-(8-methylquinolin-5-yl)ethanone
CID 137346972
2-propan-2-yl-4-(trifluoromethyl)pyrimido[5,4-c]quinoline
CID 101182440
2,2,2-trifluoro-1-[8-pyrrolidin-1-yl-7-(2,2,2-trifluoroacetyl)quinolin-5-yl]ethanone
CID 10916138
2,2,2-trifluoro-1-[2-phenyl-3-(trifluoromethyl)thieno[3,2-h]quinolin-5-yl]ethanone
CID 11811950
2,2,2-trifluoro-1-quinolin-5-ylethanone
CID 81220183
8-methyl-5-(6-methyl-2-propan-2-ylpyrimidin-4-yl)quinoline;2,2,2-trifluoroacetic acid
CID 154887334
2,2,2-trifluoro-1-[2-(4-methoxyphenyl)-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanol
CID 100951475
N-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
CID 58243821
ethyl (2R)-3-hydroxy-2-methyl-5-(2,2,2-trifluoroacetyl)-3-(trifluoromethyl)-1H-pyrrolo[3,2-h]quinoline-2-carboxylate
CID 101000037
N-(2-hydroxypropyl)benzo[f]quinoline-5-carboxamide
CID 110893927

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone (CID 100951470) is 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone is CC(C)c1nc(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3cccnc3c2n1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone?
The InChIKey is NYDBRHSBTBRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N3O/c1-7(2)15-25-12-10(13(26-15)16(18,19)20)6-9(14(27)17(21,22)23)8-4-3-5-24-11(8)12/h3-7H,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone?
2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone has a molecular weight of 387.28 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-propan-2-yl-4-(trifluoromethyl)pyrido[3,2-h]quinazolin-6-yl]ethanone is sourced from PubChem (CID 100951470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).