(1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol

C23H24F4N4O — CID 166636216

IUPAC(1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ccc4F)cc3n2)CC1
InChIInChI=1S/C23H24F4N4O/c1-22(32,15-7-9-31(2)10-8-15)20-6-3-14-13-28-21(12-18(14)29-20)30-19-11-16(23(25,26)27)4-5-17(19)24/h3-6,11-13,15,32H,7-10H2,1-2H3,(H,28,30)/t22-/m1/s1
InChIKeyODVRGHMGKSLOGS-JOCHJYFZSA-N
MW448.46 g/mol
LogP5.08
Rot. Bonds4

About (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol

(1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol (PubChem CID 166636216) has the molecular formula C23H24F4N4O and a molecular weight of 448.46 g/mol. Its IUPAC name is (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
PubChem CID166636216
Molecular FormulaC23H24F4N4O
Molecular Weight448.46 g/mol
Exact Mass448.19
IUPAC Name(1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
SMILESCN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ccc4F)cc3n2)CC1
InChIInChI=1S/C23H24F4N4O/c1-22(32,15-7-9-31(2)10-8-15)20-6-3-14-13-28-21(12-18(14)29-20)30-19-11-16(23(25,26)27)4-5-17(19)24/h3-6,11-13,15,32H,7-10H2,1-2H3,(H,28,30)/t22-/m1/s1
InChIKeyODVRGHMGKSLOGS-JOCHJYFZSA-N
XLogP5.08
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
The IUPAC name of (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol (CID 166636216) is (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol.
What is the SMILES notation for (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
The canonical SMILES for (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol is CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ccc4F)cc3n2)CC1.
What is the InChIKey of (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
The InChIKey is ODVRGHMGKSLOGS-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24F4N4O/c1-22(32,15-7-9-31(2)10-8-15)20-6-3-14-13-28-21(12-18(14)29-20)30-19-11-16(23(25,26)27)4-5-17(19)24/h3-6,11-13,15,32H,7-10H2,1-2H3,(H,28,30)/t22-/m1/s1.
What are the key properties of (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol?
(1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol has a molecular weight of 448.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[7-[2-fluoro-5-(trifluoromethyl)anilino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol is sourced from PubChem (CID 166636216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).