[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone

C26H32F3N5O5S — CID 169104582

IUPAC[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CCN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H32F3N5O5S/c1-40(37,38)20-3-2-18(10-19(20)26(27,28)29)39-13-16-4-8-33(9-5-16)23(35)34-14-24(15-34)11-17(12-24)21-30-22(32-31-21)25(36)6-7-25/h2-3,10,16-17,36H,4-9,11-15H2,1H3,(H,30,31,32)
InChIKeyCOMFMCOGIYCNQC-UHFFFAOYSA-N
MW583.63 g/mol
LogP3.30
Rot. Bonds6

About [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone

[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone (PubChem CID 169104582) has the molecular formula C26H32F3N5O5S and a molecular weight of 583.63 g/mol. Its IUPAC name is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
PubChem CID169104582
Molecular FormulaC26H32F3N5O5S
Molecular Weight583.63 g/mol
Exact Mass583.21
IUPAC Name[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(OCC2CCN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H32F3N5O5S/c1-40(37,38)20-3-2-18(10-19(20)26(27,28)29)39-13-16-4-8-33(9-5-16)23(35)34-14-24(15-34)11-17(12-24)21-30-22(32-31-21)25(36)6-7-25/h2-3,10,16-17,36H,4-9,11-15H2,1H3,(H,30,31,32)
InChIKeyCOMFMCOGIYCNQC-UHFFFAOYSA-N
XLogP3.30
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.63
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
The IUPAC name of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone (CID 169104582) is [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone is CS(=O)(=O)c1ccc(OCC2CCN(C(=O)N3CC4(CC(c5nc(C6(O)CC6)n[nH]5)C4)C3)CC2)cc1C(F)(F)F.
What is the InChIKey of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
The InChIKey is COMFMCOGIYCNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O5S/c1-40(37,38)20-3-2-18(10-19(20)26(27,28)29)39-13-16-4-8-33(9-5-16)23(35)34-14-24(15-34)11-17(12-24)21-30-22(32-31-21)25(36)6-7-25/h2-3,10,16-17,36H,4-9,11-15H2,1H3,(H,30,31,32).
What are the key properties of [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone has a molecular weight of 583.63 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[4-[[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 169104582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).