3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H31F2N3O4S — CID 67183298

IUPAC3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F
InChIInChI=1S/C26H31F2N3O4S/c1-36(34,35)16-25(32)30(15-22-23(27)6-3-7-24(22)28)10-11-31-20-8-9-21(31)14-19(13-20)17-4-2-5-18(12-17)26(29)33/h2-7,12,19-21H,8-11,13-16H2,1H3,(H2,29,33)/t19?,20-,21+
InChIKeyAJZHBGXGWZFCLL-SEJPIABJSA-N
MW519.61 g/mol
LogP2.85
Rot. Bonds9

About 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183298) has the molecular formula C26H31F2N3O4S and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183298
Molecular FormulaC26H31F2N3O4S
Molecular Weight519.61 g/mol
Exact Mass519.20
IUPAC Name3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F
InChIInChI=1S/C26H31F2N3O4S/c1-36(34,35)16-25(32)30(15-22-23(27)6-3-7-24(22)28)10-11-31-20-8-9-21(31)14-19(13-20)17-4-2-5-18(12-17)26(29)33/h2-7,12,19-21H,8-11,13-16H2,1H3,(H2,29,33)/t19?,20-,21+
InChIKeyAJZHBGXGWZFCLL-SEJPIABJSA-N
XLogP2.85
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183276
3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155532761
3-[(1R,5S)-8-[2-[cyclohexylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155537442
3-[(1R,5S)-8-[2-[cyclohexylmethyl-(2,2,2-trifluoroacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155552921
N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 42606792
N-[(3S)-1-[(1S,2R,4R)-2-(ethylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-phenylbenzamide
CID 68867935
3-[(1R,5R)-8-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 137633741
3-[(1S,5R)-8-[2-[(2-methylsulfonylacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134142577
3-[(1R,5S)-8-[3-[cyclohexylmethyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184291
US10882835, Example 16
CID 117865447
3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134132023
3-[(1R,5S)-8-[2-[(2-methylsulfonylacetyl)-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134132545

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183298) is 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F.
What is the InChIKey of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is AJZHBGXGWZFCLL-SEJPIABJSA-N. The full InChI is InChI=1S/C26H31F2N3O4S/c1-36(34,35)16-25(32)30(15-22-23(27)6-3-7-24(22)28)10-11-31-20-8-9-21(31)14-19(13-20)17-4-2-5-18(12-17)26(29)33/h2-7,12,19-21H,8-11,13-16H2,1H3,(H2,29,33)/t19?,20-,21+.
What are the key properties of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 519.61 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).