2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

C28H33F5N4O5S — CID 170179150

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H33F5N4O5S/c29-27(30)9-13-37(14-10-27)23-17-19(2-4-24(23)42-28(31,32)33)34-25(39)21-3-1-20(35-43(40,41)16-15-38)18-22(21)36-11-7-26(5-6-26)8-12-36/h1-4,17-18,35,38H,5-16H2,(H,34,39)
InChIKeyHYVUTHSZGXQLDH-UHFFFAOYSA-N
MW632.65 g/mol
LogP5.19
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170179150) has the molecular formula C28H33F5N4O5S and a molecular weight of 632.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID170179150
Molecular FormulaC28H33F5N4O5S
Molecular Weight632.65 g/mol
Exact Mass632.21
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H33F5N4O5S/c29-27(30)9-13-37(14-10-27)23-17-19(2-4-24(23)42-28(31,32)33)34-25(39)21-3-1-20(35-43(40,41)16-15-38)18-22(21)36-11-7-26(5-6-26)8-12-36/h1-4,17-18,35,38H,5-16H2,(H,34,39)
InChIKeyHYVUTHSZGXQLDH-UHFFFAOYSA-N
XLogP5.19
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170179150) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1ccc(OC(F)(F)F)c(N2CCC(F)(F)CC2)c1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is HYVUTHSZGXQLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N4O5S/c29-27(30)9-13-37(14-10-27)23-17-19(2-4-24(23)42-28(31,32)33)34-25(39)21-3-1-20(35-43(40,41)16-15-38)18-22(21)36-11-7-26(5-6-26)8-12-36/h1-4,17-18,35,38H,5-16H2,(H,34,39).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 632.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170179150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).