[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone

C25H27F4N5O2 — CID 166084223

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H27F4N5O2/c26-17-3-16(25(27,28)29)4-19(5-17)36-20-8-24(9-20)12-33(13-24)22(35)32-10-23(11-32)6-18(7-23)34-14-30-21(31-34)15-1-2-15/h3-5,14-15,18,20H,1-2,6-13H2
InChIKeyITVXMMNFASNWCR-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.61
Rot. Bonds4

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084223) has the molecular formula C25H27F4N5O2 and a molecular weight of 505.52 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084223
Molecular FormulaC25H27F4N5O2
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESO=C(N1CC2(CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C25H27F4N5O2/c26-17-3-16(25(27,28)29)4-19(5-17)36-20-8-24(9-20)12-33(13-24)22(35)32-10-23(11-32)6-18(7-23)34-14-30-21(31-34)15-1-2-15/h3-5,14-15,18,20H,1-2,6-13H2
InChIKeyITVXMMNFASNWCR-UHFFFAOYSA-N
XLogP4.61
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-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]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084223) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is O=C(N1CC2(CC(Oc3cc(F)cc(C(F)(F)F)c3)C2)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]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is ITVXMMNFASNWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2/c26-17-3-16(25(27,28)29)4-19(5-17)36-20-8-24(9-20)12-33(13-24)22(35)32-10-23(11-32)6-18(7-23)34-14-30-21(31-34)15-1-2-15/h3-5,14-15,18,20H,1-2,6-13H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 505.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-[6-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).