6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one

C25H17F6N3O — CID 71762071

IUPAC6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2nc(C2CC2)n1Cc1cccnc1
InChIInChI=1S/C25H17F6N3O/c26-24(27,28)18-8-17(9-19(11-18)25(29,30)31)16-5-6-21-20(10-16)23(35)34(22(33-21)15-3-4-15)13-14-2-1-7-32-12-14/h1-2,5-12,15H,3-4,13H2
InChIKeyPVJCBPYUDKTNGZ-UHFFFAOYSA-N
MW489.42 g/mol
LogP6.42
Rot. Bonds4

About 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one

6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one (PubChem CID 71762071) has the molecular formula C25H17F6N3O and a molecular weight of 489.42 g/mol. Its IUPAC name is 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
PubChem CID71762071
Molecular FormulaC25H17F6N3O
Molecular Weight489.42 g/mol
Exact Mass489.13
IUPAC Name6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2nc(C2CC2)n1Cc1cccnc1
InChIInChI=1S/C25H17F6N3O/c26-24(27,28)18-8-17(9-19(11-18)25(29,30)31)16-5-6-21-20(10-16)23(35)34(22(33-21)15-3-4-15)13-14-2-1-7-32-12-14/h1-2,5-12,15H,3-4,13H2
InChIKeyPVJCBPYUDKTNGZ-UHFFFAOYSA-N
XLogP6.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.42
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one (CID 71762071) is 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one is O=c1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2nc(C2CC2)n1Cc1cccnc1.
What is the InChIKey of 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
The InChIKey is PVJCBPYUDKTNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N3O/c26-24(27,28)18-8-17(9-19(11-18)25(29,30)31)16-5-6-21-20(10-16)23(35)34(22(33-21)15-3-4-15)13-14-2-1-7-32-12-14/h1-2,5-12,15H,3-4,13H2.
What are the key properties of 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one?
6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one has a molecular weight of 489.42 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(trifluoromethyl)phenyl]-2-cyclopropyl-3-(pyridin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 71762071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).