1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one

C22H22F4N2O3 — CID 11655053

IUPAC1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F
InChIInChI=1S/C22H22F4N2O3/c1-20(2,16-10-14(23)4-5-19(16)31-3)12-21(30,22(24,25)26)13-28-9-7-18(29)15-11-27-8-6-17(15)28/h4-11,30H,12-13H2,1-3H3
InChIKeyQHSJNOYFBNQNIZ-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one

1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one (PubChem CID 11655053) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one
PubChem CID11655053
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F
InChIInChI=1S/C22H22F4N2O3/c1-20(2,16-10-14(23)4-5-19(16)31-3)12-21(30,22(24,25)26)13-28-9-7-18(29)15-11-27-8-6-17(15)28/h4-11,30H,12-13H2,1-3H3
InChIKeyQHSJNOYFBNQNIZ-UHFFFAOYSA-N
XLogP4.21
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
The IUPAC name of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one (CID 11655053) is 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one is COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F.
What is the InChIKey of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
The InChIKey is QHSJNOYFBNQNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-20(2,16-10-14(23)4-5-19(16)31-3)12-21(30,22(24,25)26)13-28-9-7-18(29)15-11-27-8-6-17(15)28/h4-11,30H,12-13H2,1-3H3.
What are the key properties of 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one has a molecular weight of 438.42 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one is sourced from PubChem (CID 11655053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).