[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

C27H32F3N5O2S — CID 166084158

IUPAC[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C27H32F3N5O2S/c1-38-21-3-2-17(7-20(21)27(28,29)30)6-18-8-24(9-18)12-33(13-24)23(36)34-14-25(15-34)10-19(11-25)35-16-31-22(32-35)26(37)4-5-26/h2-3,7,16,18-19,37H,4-6,8-15H2,1H3
InChIKeyFCNBNLRCKJLQHR-UHFFFAOYSA-N
MW547.65 g/mol
LogP4.71
Rot. Bonds5

About [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166084158) has the molecular formula C27H32F3N5O2S and a molecular weight of 547.65 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166084158
Molecular FormulaC27H32F3N5O2S
Molecular Weight547.65 g/mol
Exact Mass547.22
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCSc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C27H32F3N5O2S/c1-38-21-3-2-17(7-20(21)27(28,29)30)6-18-8-24(9-18)12-33(13-24)23(36)34-14-25(15-34)10-19(11-25)35-16-31-22(32-35)26(37)4-5-26/h2-3,7,16,18-19,37H,4-6,8-15H2,1H3
InChIKeyFCNBNLRCKJLQHR-UHFFFAOYSA-N
XLogP4.71
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166084158) is [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is CSc1ccc(CC2CC3(C2)CN(C(=O)N2CC4(CC(n5cnc(C6(O)CC6)n5)C4)C2)C3)cc1C(F)(F)F.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is FCNBNLRCKJLQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S/c1-38-21-3-2-17(7-20(21)27(28,29)30)6-18-8-24(9-18)12-33(13-24)23(36)34-14-25(15-34)10-19(11-25)35-16-31-22(32-35)26(37)4-5-26/h2-3,7,16,18-19,37H,4-6,8-15H2,1H3.
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 547.65 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166084158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).