3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C28H33F4N3O6S — CID 175832136

IUPAC3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O4S.C2HF3O2/c1-35(33,34)17-25(31)29(16-18-4-2-7-22(27)12-18)10-11-30-23-8-9-24(30)15-21(14-23)19-5-3-6-20(13-19)26(28)32;3-2(4,5)1(6)7/h2-7,12-13,21,23-24H,8-11,14-17H2,1H3,(H2,28,32);(H,6,7)
InChIKeyMXNCILVAKYTCFZ-UHFFFAOYSA-N
MW615.65 g/mol
LogP3.34
Rot. Bonds9

About 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175832136) has the molecular formula C28H33F4N3O6S and a molecular weight of 615.65 g/mol. Its IUPAC name is 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID175832136
Molecular FormulaC28H33F4N3O6S
Molecular Weight615.65 g/mol
Exact Mass615.20
IUPAC Name3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32FN3O4S.C2HF3O2/c1-35(33,34)17-25(31)29(16-18-4-2-7-22(27)12-18)10-11-30-23-8-9-24(30)15-21(14-23)19-5-3-6-20(13-19)26(28)32;3-2(4,5)1(6)7/h2-7,12-13,21,23-24H,8-11,14-17H2,1H3,(H2,28,32);(H,6,7)
InChIKeyMXNCILVAKYTCFZ-UHFFFAOYSA-N
XLogP3.34
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.65
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 175832136) is 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)CC(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)Cc1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MXNCILVAKYTCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S.C2HF3O2/c1-35(33,34)17-25(31)29(16-18-4-2-7-22(27)12-18)10-11-30-23-8-9-24(30)15-21(14-23)19-5-3-6-20(13-19)26(28)32;3-2(4,5)1(6)7/h2-7,12-13,21,23-24H,8-11,14-17H2,1H3,(H2,28,32);(H,6,7).
What are the key properties of 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.65 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).