4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one

C22H15F6N3O — CID 170983780

IUPAC4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one
SMILESO=c1nc(N(CC(F)(F)F)c2cccc(C#CC3(C(F)(F)F)CC3)c2)c2ccccc2[nH]1
InChIInChI=1S/C22H15F6N3O/c23-21(24,25)13-31(18-16-6-1-2-7-17(16)29-19(32)30-18)15-5-3-4-14(12-15)8-9-20(10-11-20)22(26,27)28/h1-7,12H,10-11,13H2,(H,29,30,32)
InChIKeyJREWOAAMFPWZQN-UHFFFAOYSA-N
MW451.37 g/mol
LogP5.32
Rot. Bonds3

About 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one

4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one (PubChem CID 170983780) has the molecular formula C22H15F6N3O and a molecular weight of 451.37 g/mol. Its IUPAC name is 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one
PubChem CID170983780
Molecular FormulaC22H15F6N3O
Molecular Weight451.37 g/mol
Exact Mass451.11
IUPAC Name4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one
SMILESO=c1nc(N(CC(F)(F)F)c2cccc(C#CC3(C(F)(F)F)CC3)c2)c2ccccc2[nH]1
InChIInChI=1S/C22H15F6N3O/c23-21(24,25)13-31(18-16-6-1-2-7-17(16)29-19(32)30-18)15-5-3-4-14(12-15)8-9-20(10-11-20)22(26,27)28/h1-7,12H,10-11,13H2,(H,29,30,32)
InChIKeyJREWOAAMFPWZQN-UHFFFAOYSA-N
XLogP5.32
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.37
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one?
The IUPAC name of 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one (CID 170983780) is 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one.
What is the SMILES notation for 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one?
The canonical SMILES for 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one is O=c1nc(N(CC(F)(F)F)c2cccc(C#CC3(C(F)(F)F)CC3)c2)c2ccccc2[nH]1.
What is the InChIKey of 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one?
The InChIKey is JREWOAAMFPWZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O/c23-21(24,25)13-31(18-16-6-1-2-7-17(16)29-19(32)30-18)15-5-3-4-14(12-15)8-9-20(10-11-20)22(26,27)28/h1-7,12H,10-11,13H2,(H,29,30,32).
What are the key properties of 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one?
4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one has a molecular weight of 451.37 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,2,2-trifluoroethyl)-3-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]anilino]-1H-quinazolin-2-one is sourced from PubChem (CID 170983780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).