2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C22H18ClF4N5O4 — CID 166517614

About 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166517614) has the molecular formula C22H18ClF4N5O4 and a molecular weight of 527.86 g/mol. Its IUPAC name is 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166517614
• Molecular Formula: C22H18ClF4N5O4
• Molecular Weight: 527.86 g/mol
• Exact Mass: 527.10
• IUPAC Name: 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc3nccc(Oc4c(F)cccc4Cl)c3c(OC(C)C(F)(F)F)n2)c1=O
• InChI: InChI=1S/C22H18ClF4N5O4/c1-3-31-17(10-33)30-32(21(31)34)16-9-14-18(20(29-16)35-11(2)22(25,26)27)15(7-8-28-14)36-19-12(23)5-4-6-13(19)24/h4-9,11,33H,3,10H2,1-2H3
• InChIKey: UUABEFOXBRBDET-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.86
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166517614) is 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc3nccc(Oc4c(F)cccc4Cl)c3c(OC(C)C(F)(F)F)n2)c1=O.

What is the InChIKey of 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is UUABEFOXBRBDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N5O4/c1-3-31-17(10-33)30-32(21(31)34)16-9-14-18(20(29-16)35-11(2)22(25,26)27)15(7-8-28-14)36-19-12(23)5-4-6-13(19)24/h4-9,11,33H,3,10H2,1-2H3.

What are the key properties of 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 527.86 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloro-6-fluorophenoxy)-5-(1,1,1-trifluoropropan-2-yloxy)-1,6-naphthyridin-7-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166517614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).