[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane

C37H44BF6N5O3 — CID 174242596

IUPAC[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CC(F)(F)F)cc2)OC1(C)C.O=C(N1CC(c2ccc(CC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F3N5O.C14H18BF3O2/c24-23(25,26)7-15-1-3-16(4-2-15)18-10-29(11-18)21(32)30-12-22(13-30)8-19(9-22)31-14-27-20(28-31)17-5-6-17;1-12(2)13(3,4)20-15(19-12)11-7-5-10(6-8-11)9-14(16,17)18/h1-4,14,17-19H,5-13H2;5-8H,9H2,1-4H3
InChIKeyCLERBWCWNKNZQJ-UHFFFAOYSA-N
MW731.59 g/mol
LogP7.21
Rot. Bonds6

About [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 174242596) has the molecular formula C37H44BF6N5O3 and a molecular weight of 731.59 g/mol. Its IUPAC name is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID174242596
Molecular FormulaC37H44BF6N5O3
Molecular Weight731.59 g/mol
Exact Mass731.34
IUPAC Name[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(CC(F)(F)F)cc2)OC1(C)C.O=C(N1CC(c2ccc(CC(F)(F)F)cc2)C1)N1CC2(CC(n3cnc(C4CC4)n3)C2)C1
InChIInChI=1S/C23H26F3N5O.C14H18BF3O2/c24-23(25,26)7-15-1-3-16(4-2-15)18-10-29(11-18)21(32)30-12-22(13-30)8-19(9-22)31-14-27-20(28-31)17-5-6-17;1-12(2)13(3,4)20-15(19-12)11-7-5-10(6-8-11)9-14(16,17)18/h1-4,14,17-19H,5-13H2;5-8H,9H2,1-4H3
InChIKeyCLERBWCWNKNZQJ-UHFFFAOYSA-N
XLogP7.21
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.59
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 170774059
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)methanone
CID 170565773
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 170565961
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[4-(trifluoromethyl)phenoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565695
[(3aR,6aS)-5-[3-chloro-4-(trifluoromethyl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 171732409
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[3-(trifluoromethyl)-1,2-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171533033
[6-(3-butan-2-yl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[6-[3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 166084336
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 171533407
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]acetate
CID 56971727
[4-(3-cyclopropyl-1,2,4-triazol-1-yl)piperidin-1-yl]-[3-[6-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-3-pyridinyl]azetidin-1-yl]methanone
CID 166084280
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
[3-(3-ethoxy-1H-pyrazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 141402680

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-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane (CID 174242596) is [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(CC(F)(F)F)cc2)OC1(C)C.O=C(N1CC(c2ccc(CC(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-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is CLERBWCWNKNZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O.C14H18BF3O2/c24-23(25,26)7-15-1-3-16(4-2-15)18-10-29(11-18)21(32)30-12-22(13-30)8-19(9-22)31-14-27-20(28-31)17-5-6-17;1-12(2)13(3,4)20-15(19-12)11-7-5-10(6-8-11)9-14(16,17)18/h1-4,14,17-19H,5-13H2;5-8H,9H2,1-4H3.
What are the key properties of [6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane?
[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[4-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 731.59 g/mol, XLogP of 7.21, 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-(2,2,2-trifluoroethyl)phenyl]azetidin-1-yl]methanone;4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 174242596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).