3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C26H32F3N3O5S — CID 134132023

IUPAC3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O3S.C2HF3O2/c1-31(29,30)26(17-18-6-3-2-4-7-18)12-13-27-22-10-11-23(27)16-21(15-22)19-8-5-9-20(14-19)24(25)28;3-2(4,5)1(6)7/h2-9,14,21-23H,10-13,15-17H2,1H3,(H2,25,28);(H,6,7)/t21?,22-,23+;
InChIKeyCWSCTHYWTZDSCP-RZICMOCESA-N
MW555.62 g/mol
LogP3.59
Rot. Bonds8

About 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134132023) has the molecular formula C26H32F3N3O5S and a molecular weight of 555.62 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID134132023
Molecular FormulaC26H32F3N3O5S
Molecular Weight555.62 g/mol
Exact Mass555.20
IUPAC Name3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O3S.C2HF3O2/c1-31(29,30)26(17-18-6-3-2-4-7-18)12-13-27-22-10-11-23(27)16-21(15-22)19-8-5-9-20(14-19)24(25)28;3-2(4,5)1(6)7/h2-9,14,21-23H,10-13,15-17H2,1H3,(H2,25,28);(H,6,7)/t21?,22-,23+;
InChIKeyCWSCTHYWTZDSCP-RZICMOCESA-N
XLogP3.59
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.62
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is CWSCTHYWTZDSCP-RZICMOCESA-N. The full InChI is InChI=1S/C24H31N3O3S.C2HF3O2/c1-31(29,30)26(17-18-6-3-2-4-7-18)12-13-27-22-10-11-23(27)16-21(15-22)19-8-5-9-20(14-19)24(25)28;3-2(4,5)1(6)7/h2-9,14,21-23H,10-13,15-17H2,1H3,(H2,25,28);(H,6,7)/t21?,22-,23+;.
What are the key properties of 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.62 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[benzyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134132023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).