[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone

C26H30F3N5O3 — CID 169104529

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(OCC3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C26H30F3N5O3/c27-26(28,29)24(5-6-24)15-37-19-3-1-16(2-4-19)18-11-33(12-18)22(35)34-13-23(14-34)9-17(10-23)20-30-21(32-31-20)25(36)7-8-25/h1-4,17-18,36H,5-15H2,(H,30,31,32)
InChIKeyMXPQNFNFQBIJGF-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.91
Rot. Bonds6

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

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone (PubChem CID 169104529) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone
PubChem CID169104529
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(OCC3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1
InChIInChI=1S/C26H30F3N5O3/c27-26(28,29)24(5-6-24)15-37-19-3-1-16(2-4-19)18-11-33(12-18)22(35)34-13-23(14-34)9-17(10-23)20-30-21(32-31-20)25(36)7-8-25/h1-4,17-18,36H,5-15H2,(H,30,31,32)
InChIKeyMXPQNFNFQBIJGF-UHFFFAOYSA-N
XLogP3.91
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,3-difluoroazetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 129310002
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-(trifluoromethoxy)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104217
[3-[3-fluoro-4-(trifluoromethoxy)phenyl]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104235
[3-(3-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104273
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
CID 169104303
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]azetidin-1-yl]methanone
CID 169104388
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[3-(3-fluoro-5-methoxyphenyl)-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169104634
[3-[3-cyclopropyl-4-(trifluoromethyl)phenoxy]azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104688
[3-(4-cyclopropyl-2-fluorophenoxy)azetidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104690
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 169104748
[4-[[3-fluoro-5-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]-[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104810
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[3-[3-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]methanone
CID 169104947

Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone (CID 169104529) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone is O=C(N1CC(c2ccc(OCC3(C(F)(F)F)CC3)cc2)C1)N1CC2(CC(c3nc(C4(O)CC4)n[nH]3)C2)C1.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone?
The InChIKey is MXPQNFNFQBIJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c27-26(28,29)24(5-6-24)15-37-19-3-1-16(2-4-19)18-11-33(12-18)22(35)34-13-23(14-34)9-17(10-23)20-30-21(32-31-20)25(36)7-8-25/h1-4,17-18,36H,5-15H2,(H,30,31,32).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone has a molecular weight of 517.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[3-[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 169104529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).