[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone

C22H29F3N4O2 — CID 170565957

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone
SMILESO=C(C1CC(COCC2(C(F)(F)F)CC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)21(3-4-21)12-31-9-14-5-16(6-14)19(30)28-10-20(11-28)7-17(8-20)29-13-26-18(27-29)15-1-2-15/h13-17H,1-12H2
InChIKeyGOSZSHJTBVIEDP-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.70
Rot. Bonds7

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

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone (PubChem CID 170565957) has the molecular formula C22H29F3N4O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone
PubChem CID170565957
Molecular FormulaC22H29F3N4O2
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone
SMILESO=C(C1CC(COCC2(C(F)(F)F)CC2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C22H29F3N4O2/c23-22(24,25)21(3-4-21)12-31-9-14-5-16(6-14)19(30)28-10-20(11-28)7-17(8-20)29-13-26-18(27-29)15-1-2-15/h13-17H,1-12H2
InChIKeyGOSZSHJTBVIEDP-UHFFFAOYSA-N
XLogP3.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.70
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]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone with MolForge

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Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565643
N-[2-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 170565721
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]cyclobutyl]methanone
CID 170565844
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2,2-trifluoroethoxy)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565849
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]piperidin-1-yl]methanone
CID 170565945
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]-1-bicyclo[2.2.1]heptanyl]methanone
CID 170565950
(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one
CID 164963488
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(hydroxymethyl)cyclobutyl]methanone
CID 170565661

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-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone (CID 170565957) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone is O=C(C1CC(COCC2(C(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-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone?
The InChIKey is GOSZSHJTBVIEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O2/c23-22(24,25)21(3-4-21)12-31-9-14-5-16(6-14)19(30)28-10-20(11-28)7-17(8-20)29-13-26-18(27-29)15-1-2-15/h13-17H,1-12H2.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone has a molecular weight of 438.49 g/mol, XLogP of 3.70, 7 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]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone is sourced from PubChem (CID 170565957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).