1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one

C22H22F4N2O2 — CID 11495494

IUPAC1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccncc21)C(F)(F)F
InChIInChI=1S/C22H22F4N2O2/c1-14-4-5-15(23)10-17(14)20(2,3)12-21(30,22(24,25)26)13-28-9-7-19(29)16-6-8-27-11-18(16)28/h4-11,30H,12-13H2,1-3H3
InChIKeyAJSOSYMKOAFYKJ-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.51
Rot. Bonds5

About 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one

1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one (PubChem CID 11495494) has the molecular formula C22H22F4N2O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one.

Molecular Properties

Compound Name1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one
PubChem CID11495494
Molecular FormulaC22H22F4N2O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Name1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccncc21)C(F)(F)F
InChIInChI=1S/C22H22F4N2O2/c1-14-4-5-15(23)10-17(14)20(2,3)12-21(30,22(24,25)26)13-28-9-7-19(29)16-6-8-27-11-18(16)28/h4-11,30H,12-13H2,1-3H3
InChIKeyAJSOSYMKOAFYKJ-UHFFFAOYSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one?
The IUPAC name of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one (CID 11495494) is 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one.
What is the SMILES notation for 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one?
The canonical SMILES for 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one is Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccncc21)C(F)(F)F.
What is the InChIKey of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one?
The InChIKey is AJSOSYMKOAFYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2/c1-14-4-5-15(23)10-17(14)20(2,3)12-21(30,22(24,25)26)13-28-9-7-19(29)16-6-8-27-11-18(16)28/h4-11,30H,12-13H2,1-3H3.
What are the key properties of 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one?
1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one has a molecular weight of 422.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1,7-naphthyridin-4-one is sourced from PubChem (CID 11495494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).