6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one

C30H29F4N3O2 — CID 143174699

IUPAC6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one
SMILESCOc1ccccc1-c1nc2ccc(-c3cccc(F)c3)cc2c(=O)n1CC1CCCN(CCC(F)(F)F)C1
InChIInChI=1S/C30H29F4N3O2/c1-39-27-10-3-2-9-24(27)28-35-26-12-11-22(21-7-4-8-23(31)16-21)17-25(26)29(38)37(28)19-20-6-5-14-36(18-20)15-13-30(32,33)34/h2-4,7-12,16-17,20H,5-6,13-15,18-19H2,1H3
InChIKeyMVBNOKLRIQWUNG-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.54
Rot. Bonds7

About 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one

6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one (PubChem CID 143174699) has the molecular formula C30H29F4N3O2 and a molecular weight of 539.57 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one
PubChem CID143174699
Molecular FormulaC30H29F4N3O2
Molecular Weight539.57 g/mol
Exact Mass539.22
IUPAC Name6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one
SMILESCOc1ccccc1-c1nc2ccc(-c3cccc(F)c3)cc2c(=O)n1CC1CCCN(CCC(F)(F)F)C1
InChIInChI=1S/C30H29F4N3O2/c1-39-27-10-3-2-9-24(27)28-35-26-12-11-22(21-7-4-8-23(31)16-21)17-25(26)29(38)37(28)19-20-6-5-14-36(18-20)15-13-30(32,33)34/h2-4,7-12,16-17,20H,5-6,13-15,18-19H2,1H3
InChIKeyMVBNOKLRIQWUNG-UHFFFAOYSA-N
XLogP6.54
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one (CID 143174699) is 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one is COc1ccccc1-c1nc2ccc(-c3cccc(F)c3)cc2c(=O)n1CC1CCCN(CCC(F)(F)F)C1.
What is the InChIKey of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one?
The InChIKey is MVBNOKLRIQWUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O2/c1-39-27-10-3-2-9-24(27)28-35-26-12-11-22(21-7-4-8-23(31)16-21)17-25(26)29(38)37(28)19-20-6-5-14-36(18-20)15-13-30(32,33)34/h2-4,7-12,16-17,20H,5-6,13-15,18-19H2,1H3.
What are the key properties of 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one?
6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one has a molecular weight of 539.57 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-(2-methoxyphenyl)-3-[[1-(3,3,3-trifluoropropyl)piperidin-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 143174699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).