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

C29H39F6N3O6S — CID 134132545

IUPAC3-[(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
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC(C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H38F3N3O4S.C2HF3O2/c1-38(36,37)17-25(34)32(16-18-5-7-22(8-6-18)27(28,29)30)11-12-33-23-9-10-24(33)15-21(14-23)19-3-2-4-20(13-19)26(31)35;3-2(4,5)1(6)7/h2-4,13,18,21-24H,5-12,14-17H2,1H3,(H2,31,35);(H,6,7)/t18?,21?,22?,23-,24+;
InChIKeyNWVDHDSLTWXSFN-RPUFDWCWSA-N
MW671.70 g/mol
LogP4.37
Rot. Bonds9

About 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

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 (PubChem CID 134132545) has the molecular formula C29H39F6N3O6S and a molecular weight of 671.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID134132545
Molecular FormulaC29H39F6N3O6S
Molecular Weight671.70 g/mol
Exact Mass671.25
IUPAC Name3-[(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
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC(C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H38F3N3O4S.C2HF3O2/c1-38(36,37)17-25(34)32(16-18-5-7-22(8-6-18)27(28,29)30)11-12-33-23-9-10-24(33)15-21(14-23)19-3-2-4-20(13-19)26(31)35;3-2(4,5)1(6)7/h2-4,13,18,21-24H,5-12,14-17H2,1H3,(H2,31,35);(H,6,7)/t18?,21?,22?,23-,24+;
InChIKeyNWVDHDSLTWXSFN-RPUFDWCWSA-N
XLogP4.37
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.70
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC(C(F)(F)F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NWVDHDSLTWXSFN-RPUFDWCWSA-N. The full InChI is InChI=1S/C27H38F3N3O4S.C2HF3O2/c1-38(36,37)17-25(34)32(16-18-5-7-22(8-6-18)27(28,29)30)11-12-33-23-9-10-24(33)15-21(14-23)19-3-2-4-20(13-19)26(31)35;3-2(4,5)1(6)7/h2-4,13,18,21-24H,5-12,14-17H2,1H3,(H2,31,35);(H,6,7)/t18?,21?,22?,23-,24+;.
What are the key properties of 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?
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 has a molecular weight of 671.70 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134132545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).