1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one

C23H18F7N3O — CID 16764179

IUPAC1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1cccnc1)=NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H18F7N3O/c1-20(2)10-16-18(17(34)11-20)21(22(25,26)27,23(28,29)30)32-19(13-4-3-9-31-12-13)33(16)15-7-5-14(24)6-8-15/h3-9,12H,10-11H2,1-2H3
InChIKeyCXBSILDIDZEVRX-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.99
Rot. Bonds2

About 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one

1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one (PubChem CID 16764179) has the molecular formula C23H18F7N3O and a molecular weight of 485.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
PubChem CID16764179
Molecular FormulaC23H18F7N3O
Molecular Weight485.40 g/mol
Exact Mass485.13
IUPAC Name1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1cccnc1)=NC2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H18F7N3O/c1-20(2)10-16-18(17(34)11-20)21(22(25,26)27,23(28,29)30)32-19(13-4-3-9-31-12-13)33(16)15-7-5-14(24)6-8-15/h3-9,12H,10-11H2,1-2H3
InChIKeyCXBSILDIDZEVRX-UHFFFAOYSA-N
XLogP5.99
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
The IUPAC name of 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one (CID 16764179) is 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one.
What is the SMILES notation for 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
The canonical SMILES for 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(c1cccnc1)=NC2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
The InChIKey is CXBSILDIDZEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F7N3O/c1-20(2)10-16-18(17(34)11-20)21(22(25,26)27,23(28,29)30)32-19(13-4-3-9-31-12-13)33(16)15-7-5-14(24)6-8-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one?
1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one has a molecular weight of 485.40 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-7,7-dimethyl-2-pyridin-3-yl-4,4-bis(trifluoromethyl)-6,8-dihydroquinazolin-5-one is sourced from PubChem (CID 16764179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).