1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one

C25H23F3N2O3S — CID 11576749

IUPAC1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F)c1cc(-c2ccsc2)ccc1O
InChIInChI=1S/C25H23F3N2O3S/c1-23(2,19-11-16(3-4-22(19)32)17-7-10-34-13-17)14-24(33,25(26,27)28)15-30-9-6-21(31)18-12-29-8-5-20(18)30/h3-13,32-33H,14-15H2,1-2H3
InChIKeyISKMZERXRWPCAA-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.49
Rot. Bonds6

About 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one

1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one (PubChem CID 11576749) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one
PubChem CID11576749
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F)c1cc(-c2ccsc2)ccc1O
InChIInChI=1S/C25H23F3N2O3S/c1-23(2,19-11-16(3-4-22(19)32)17-7-10-34-13-17)14-24(33,25(26,27)28)15-30-9-6-21(31)18-12-29-8-5-20(18)30/h3-13,32-33H,14-15H2,1-2H3
InChIKeyISKMZERXRWPCAA-UHFFFAOYSA-N
XLogP5.49
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
The IUPAC name of 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one (CID 11576749) is 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one.
What is the SMILES notation for 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
The canonical SMILES for 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one is CC(C)(CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F)c1cc(-c2ccsc2)ccc1O.
What is the InChIKey of 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
The InChIKey is ISKMZERXRWPCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-23(2,19-11-16(3-4-22(19)32)17-7-10-34-13-17)14-24(33,25(26,27)28)15-30-9-6-21(31)18-12-29-8-5-20(18)30/h3-13,32-33H,14-15H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one?
1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one has a molecular weight of 488.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-(2-hydroxy-5-thiophen-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]-1,6-naphthyridin-4-one is sourced from PubChem (CID 11576749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).