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

C23H26F3N5O3 — CID 166084271

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(OC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F3N5O3/c24-23(25,26)34-18-5-1-15(2-6-18)11-33-19-9-29(10-19)21(32)30-12-22(13-30)7-17(8-22)31-14-27-20(28-31)16-3-4-16/h1-2,5-6,14,16-17,19H,3-4,7-13H2
InChIKeyDOXOTTDMQABZLD-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.71
Rot. Bonds6

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone (PubChem CID 166084271) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone
PubChem CID166084271
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(OCc2ccc(OC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F3N5O3/c24-23(25,26)34-18-5-1-15(2-6-18)11-33-19-9-29(10-19)21(32)30-12-22(13-30)7-17(8-22)31-14-27-20(28-31)16-3-4-16/h1-2,5-6,14,16-17,19H,3-4,7-13H2
InChIKeyDOXOTTDMQABZLD-UHFFFAOYSA-N
XLogP3.71
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone (CID 166084271) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone is O=C(N1CC(OCc2ccc(OC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1.
What is the InChIKey of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone?
The InChIKey is DOXOTTDMQABZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c24-23(25,26)34-18-5-1-15(2-6-18)11-33-19-9-29(10-19)21(32)30-12-22(13-30)7-17(8-22)31-14-27-20(28-31)16-3-4-16/h1-2,5-6,14,16-17,19H,3-4,7-13H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone has a molecular weight of 477.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[4-(trifluoromethoxy)phenyl]methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 166084271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).