2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene

C27H34F3N5O2S — CID 166084253

IUPAC2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(SC(F)(F)F)cc1.O=C(N1CC2(CCCC2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C19H27N5O2.C8H7F3S/c25-16(22-9-17(10-22)3-1-2-4-17)23-11-18(12-23)7-14(8-18)24-13-20-15(21-24)19(26)5-6-19;1-6-2-4-7(5-3-6)12-8(9,10)11/h13-14,26H,1-12H2;2-5H,1H3
InChIKeyQADXTQREUJMPFW-UHFFFAOYSA-N
MW549.66 g/mol
LogP5.50
Rot. Bonds3

About 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene

2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 166084253) has the molecular formula C27H34F3N5O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene
PubChem CID166084253
Molecular FormulaC27H34F3N5O2S
Molecular Weight549.66 g/mol
Exact Mass549.24
IUPAC Name2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc(SC(F)(F)F)cc1.O=C(N1CC2(CCCC2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1
InChIInChI=1S/C19H27N5O2.C8H7F3S/c25-16(22-9-17(10-22)3-1-2-4-17)23-11-18(12-23)7-14(8-18)24-13-20-15(21-24)19(26)5-6-19;1-6-2-4-7(5-3-6)12-8(9,10)11/h13-14,26H,1-12H2;2-5H,1H3
InChIKeyQADXTQREUJMPFW-UHFFFAOYSA-N
XLogP5.50
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene (CID 166084253) is 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene is Cc1ccc(SC(F)(F)F)cc1.O=C(N1CC2(CCCC2)C1)N1CC2(CC(n3cnc(C4(O)CC4)n3)C2)C1.
What is the InChIKey of 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is QADXTQREUJMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C8H7F3S/c25-16(22-9-17(10-22)3-1-2-4-17)23-11-18(12-23)7-14(8-18)24-13-20-15(21-24)19(26)5-6-19;1-6-2-4-7(5-3-6)12-8(9,10)11/h13-14,26H,1-12H2;2-5H,1H3.
What are the key properties of 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene?
2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 549.66 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaspiro[3.4]octan-2-yl-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone;1-methyl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166084253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).