methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate

C28H32F3N5O4 — CID 169104519

IUPACmethyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cc1OC(F)(F)F
InChIInChI=1S/C28H32F3N5O4/c1-39-24(37)20-5-2-16(7-21(20)40-28(29,30)31)6-17-8-26(9-17)12-35(13-26)25(38)36-14-27(15-36)10-19(11-27)23-32-22(33-34-23)18-3-4-18/h2,5,7,17-19H,3-4,6,8-15H2,1H3,(H,32,33,34)
InChIKeyVZXAFPKVJIKGLV-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate

methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate (PubChem CID 169104519) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate
PubChem CID169104519
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Namemethyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cc1OC(F)(F)F
InChIInChI=1S/C28H32F3N5O4/c1-39-24(37)20-5-2-16(7-21(20)40-28(29,30)31)6-17-8-26(9-17)12-35(13-26)25(38)36-14-27(15-36)10-19(11-27)23-32-22(33-34-23)18-3-4-18/h2,5,7,17-19H,3-4,6,8-15H2,1H3,(H,32,33,34)
InChIKeyVZXAFPKVJIKGLV-UHFFFAOYSA-N
XLogP4.62
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate (CID 169104519) is methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate is COC(=O)c1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(c5n[nH]c(C6CC6)n5)C4)C2)C3)cc1OC(F)(F)F.
What is the InChIKey of methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate?
The InChIKey is VZXAFPKVJIKGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-39-24(37)20-5-2-16(7-21(20)40-28(29,30)31)6-17-8-26(9-17)12-35(13-26)25(38)36-14-27(15-36)10-19(11-27)23-32-22(33-34-23)18-3-4-18/h2,5,7,17-19H,3-4,6,8-15H2,1H3,(H,32,33,34).
What are the key properties of methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate?
methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate has a molecular weight of 559.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 169104519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).