8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C25H25ClF4N4O2 — CID 178084513

About 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 178084513) has the molecular formula C25H25ClF4N4O2 and a molecular weight of 524.95 g/mol. Its IUPAC name is 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 178084513
• Molecular Formula: C25H25ClF4N4O2
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.16
• IUPAC Name: 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: COCc1c(F)cc(Cl)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CCC1)NC2=O
• InChI: InChI=1S/C25H25ClF4N4O2/c1-36-13-17-18(27)11-15(26)12-19(17)34-9-7-24(8-10-34)23(35)32-22(33-24)16-5-6-20(25(28,29)30)31-21(16)14-3-2-4-14/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H,32,33,35)
• InChIKey: WPFWBNFZHKHMGX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 178084513) is 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is COCc1c(F)cc(Cl)cc1N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1C1CCC1)NC2=O.

What is the InChIKey of 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is WPFWBNFZHKHMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O2/c1-36-13-17-18(27)11-15(26)12-19(17)34-9-7-24(8-10-34)23(35)32-22(33-24)16-5-6-20(25(28,29)30)31-21(16)14-3-2-4-14/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H,32,33,35).

What are the key properties of 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 524.95 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-chloro-3-fluoro-2-(methoxymethyl)phenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 178084513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).