[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C22H22F7N5O3 — CID 169104958

IUPAC[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3n[nH]c([C@H](O)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C22H22F7N5O3/c23-15-3-13(21(24,25)26)2-1-11(15)8-37-14-6-33(7-14)19(36)34-9-20(10-34)4-12(5-20)17-30-18(32-31-17)16(35)22(27,28)29/h1-3,12,14,16,35H,4-10H2,(H,30,31,32)/t16-/m0/s1
InChIKeyKNUPVVNPJPYNKD-INIZCTEOSA-N
MW537.44 g/mol
LogP3.76
Rot. Bonds5

About [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104958) has the molecular formula C22H22F7N5O3 and a molecular weight of 537.44 g/mol. Its IUPAC name is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID169104958
Molecular FormulaC22H22F7N5O3
Molecular Weight537.44 g/mol
Exact Mass537.16
IUPAC Name[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3n[nH]c([C@H](O)C(F)(F)F)n3)C2)C1
InChIInChI=1S/C22H22F7N5O3/c23-15-3-13(21(24,25)26)2-1-11(15)8-37-14-6-33(7-14)19(36)34-9-20(10-34)4-12(5-20)17-30-18(32-31-17)16(35)22(27,28)29/h1-3,12,14,16,35H,4-10H2,(H,30,31,32)/t16-/m0/s1
InChIKeyKNUPVVNPJPYNKD-INIZCTEOSA-N
XLogP3.76
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104958) is [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC(OCc2ccc(C(F)(F)F)cc2F)C1)N1CC2(CC(c3n[nH]c([C@H](O)C(F)(F)F)n3)C2)C1.
What is the InChIKey of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is KNUPVVNPJPYNKD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F7N5O3/c23-15-3-13(21(24,25)26)2-1-11(15)8-37-14-6-33(7-14)19(36)34-9-20(10-34)4-12(5-20)17-30-18(32-31-17)16(35)22(27,28)29/h1-3,12,14,16,35H,4-10H2,(H,30,31,32)/t16-/m0/s1.
What are the key properties of [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 537.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-[6-[5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).