4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile

C27H29F3N6O2 — CID 166084392

IUPAC4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)21-6-17(1-2-19(21)11-31)5-18-7-24(8-18)12-34(13-24)23(37)35-14-25(15-35)9-20(10-25)36-16-32-22(33-36)26(38)3-4-26/h1-2,6,16,18,20,38H,3-5,7-10,12-15H2
InChIKeyUETUJXMZHBOXPY-UHFFFAOYSA-N
MW526.56 g/mol
LogP3.86
Rot. Bonds4

About 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile

4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 166084392) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID166084392
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C27H29F3N6O2/c28-27(29,30)21-6-17(1-2-19(21)11-31)5-18-7-24(8-18)12-34(13-24)23(37)35-14-25(15-35)9-20(10-25)36-16-32-22(33-36)26(38)3-4-26/h1-2,6,16,18,20,38H,3-5,7-10,12-15H2
InChIKeyUETUJXMZHBOXPY-UHFFFAOYSA-N
XLogP3.86
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile (CID 166084392) is 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)cc1C(F)(F)F.
What is the InChIKey of 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UETUJXMZHBOXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c28-27(29,30)21-6-17(1-2-19(21)11-31)5-18-7-24(8-18)12-34(13-24)23(37)35-14-25(15-35)9-20(10-25)36-16-32-22(33-36)26(38)3-4-26/h1-2,6,16,18,20,38H,3-5,7-10,12-15H2.
What are the key properties of 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile?
4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 526.56 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 166084392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).