3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H37F2N3O4S — CID 24896238

IUPAC3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1
InChIInChI=1S/C26H37F2N3O4S/c1-36(34,35)17-24(32)30(16-18-7-9-26(27,28)10-8-18)11-12-31-22-5-6-23(31)15-21(14-22)19-3-2-4-20(13-19)25(29)33/h2-4,13,18,21-23H,5-12,14-17H2,1H3,(H2,29,33)
InChIKeyACKNQGKFPUVJNF-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.19
Rot. Bonds9

About 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 24896238) has the molecular formula C26H37F2N3O4S and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID24896238
Molecular FormulaC26H37F2N3O4S
Molecular Weight525.66 g/mol
Exact Mass525.25
IUPAC Name3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1
InChIInChI=1S/C26H37F2N3O4S/c1-36(34,35)17-24(32)30(16-18-7-9-26(27,28)10-8-18)11-12-31-22-5-6-23(31)15-21(14-22)19-3-2-4-20(13-19)25(29)33/h2-4,13,18,21-23H,5-12,14-17H2,1H3,(H2,29,33)
InChIKeyACKNQGKFPUVJNF-UHFFFAOYSA-N
XLogP3.19
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 24896238) is 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CS(=O)(=O)CC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCC(F)(F)CC1.
What is the InChIKey of 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is ACKNQGKFPUVJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N3O4S/c1-36(34,35)17-24(32)30(16-18-7-9-26(27,28)10-8-18)11-12-31-22-5-6-23(31)15-21(14-22)19-3-2-4-20(13-19)25(29)33/h2-4,13,18,21-23H,5-12,14-17H2,1H3,(H2,29,33).
What are the key properties of 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 525.66 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 24896238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).