8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one

C27H30F4N2O5 — CID 177304089

About 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one

8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one (PubChem CID 177304089) has the molecular formula C27H30F4N2O5 and a molecular weight of 538.54 g/mol. Its IUPAC name is 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one
• PubChem CID: 177304089
• Molecular Formula: C27H30F4N2O5
• Molecular Weight: 538.54 g/mol
• Exact Mass: 538.21
• IUPAC Name: 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one
• SMILES: CC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(F)c3c(c2)COC(=O)N3C2CC(C)(O)C2)N1
• InChI: InChI=1S/C27H30F4N2O5/c1-15-9-26(36,17-3-5-18(6-4-17)27(29,30)31)10-19(32-15)14-37-21-7-16-13-38-24(34)33(23(16)22(28)8-21)20-11-25(2,35)12-20/h3-8,15,19-20,32,35-36H,9-14H2,1-2H3
• InChIKey: SFRDBBLQKDWVQZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one (CID 177304089) is 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one is CC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(F)c3c(c2)COC(=O)N3C2CC(C)(O)C2)N1.

What is the InChIKey of 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one?

The InChIKey is SFRDBBLQKDWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N2O5/c1-15-9-26(36,17-3-5-18(6-4-17)27(29,30)31)10-19(32-15)14-37-21-7-16-13-38-24(34)33(23(16)22(28)8-21)20-11-25(2,35)12-20/h3-8,15,19-20,32,35-36H,9-14H2,1-2H3.

What are the key properties of 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one?

8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one has a molecular weight of 538.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-1-(3-hydroxy-3-methylcyclobutyl)-6-[[4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]methoxy]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 177304089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).