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

C26H32F3N5O4S — CID 169105414

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1OCC1CCN(C(=O)N2CC3(CC(c4n[nH]c(C5CC5)n4)C3)C2)CC1
InChIInChI=1S/C26H32F3N5O4S/c1-39(36,37)21-10-19(26(27,28)29)4-5-20(21)38-13-16-6-8-33(9-7-16)24(35)34-14-25(15-34)11-18(12-25)23-30-22(31-32-23)17-2-3-17/h4-5,10,16-18H,2-3,6-9,11-15H2,1H3,(H,30,31,32)
InChIKeyVCPXCONHNRETRM-UHFFFAOYSA-N
MW567.63 g/mol
LogP4.19
Rot. Bonds6

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

[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone (PubChem CID 169105414) has the molecular formula C26H32F3N5O4S and a molecular weight of 567.63 g/mol. Its IUPAC name is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
PubChem CID169105414
Molecular FormulaC26H32F3N5O4S
Molecular Weight567.63 g/mol
Exact Mass567.21
IUPAC Name[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1OCC1CCN(C(=O)N2CC3(CC(c4n[nH]c(C5CC5)n4)C3)C2)CC1
InChIInChI=1S/C26H32F3N5O4S/c1-39(36,37)21-10-19(26(27,28)29)4-5-20(21)38-13-16-6-8-33(9-7-16)24(35)34-14-25(15-34)11-18(12-25)23-30-22(31-32-23)17-2-3-17/h4-5,10,16-18H,2-3,6-9,11-15H2,1H3,(H,30,31,32)
InChIKeyVCPXCONHNRETRM-UHFFFAOYSA-N
XLogP4.19
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
The IUPAC name of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone (CID 169105414) is [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone is CS(=O)(=O)c1cc(C(F)(F)F)ccc1OCC1CCN(C(=O)N2CC3(CC(c4n[nH]c(C5CC5)n4)C3)C2)CC1.
What is the InChIKey of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
The InChIKey is VCPXCONHNRETRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O4S/c1-39(36,37)21-10-19(26(27,28)29)4-5-20(21)38-13-16-6-8-33(9-7-16)24(35)34-14-25(15-34)11-18(12-25)23-30-22(31-32-23)17-2-3-17/h4-5,10,16-18H,2-3,6-9,11-15H2,1H3,(H,30,31,32).
What are the key properties of [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone?
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone has a molecular weight of 567.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[4-[[2-methylsulfonyl-4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 169105414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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