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

C29H36F3N3O6S — CID 134142577

IUPAC3-[(1S,5R)-8-[2-[(2-methylsulfonylacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N(CCc1ccccc1)CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N3O4S.C2HF3O2/c1-35(33,34)19-26(31)29(13-12-20-6-3-2-4-7-20)14-15-30-24-10-11-25(30)18-23(17-24)21-8-5-9-22(16-21)27(28)32;3-2(4,5)1(6)7/h2-9,16,23-25H,10-15,17-19H2,1H3,(H2,28,32);(H,6,7)/t23?,24-,25+;
InChIKeyAKGDVYUCWLRKRY-BUSKMMPHSA-N
MW611.68 g/mol
LogP3.25
Rot. Bonds10

About 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

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 (PubChem CID 134142577) has the molecular formula C29H36F3N3O6S and a molecular weight of 611.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[(2-methylsulfonylacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID134142577
Molecular FormulaC29H36F3N3O6S
Molecular Weight611.68 g/mol
Exact Mass611.23
IUPAC Name3-[(1S,5R)-8-[2-[(2-methylsulfonylacetyl)-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N(CCc1ccccc1)CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N3O4S.C2HF3O2/c1-35(33,34)19-26(31)29(13-12-20-6-3-2-4-7-20)14-15-30-24-10-11-25(30)18-23(17-24)21-8-5-9-22(16-21)27(28)32;3-2(4,5)1(6)7/h2-9,16,23-25H,10-15,17-19H2,1H3,(H2,28,32);(H,6,7)/t23?,24-,25+;
InChIKeyAKGDVYUCWLRKRY-BUSKMMPHSA-N
XLogP3.25
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.68
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)CC(=O)N(CCc1ccccc1)CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AKGDVYUCWLRKRY-BUSKMMPHSA-N. The full InChI is InChI=1S/C27H35N3O4S.C2HF3O2/c1-35(33,34)19-26(31)29(13-12-20-6-3-2-4-7-20)14-15-30-24-10-11-25(30)18-23(17-24)21-8-5-9-22(16-21)27(28)32;3-2(4,5)1(6)7/h2-9,16,23-25H,10-15,17-19H2,1H3,(H2,28,32);(H,6,7)/t23?,24-,25+;.
What are the key properties of 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?
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 has a molecular weight of 611.68 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134142577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).