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

C28H40F3N3O6S — CID 134145055

IUPAC3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N3O4S.C2HF3O2/c1-26(2,34(3,32)33)25(31)28(17-18-6-4-7-18)12-13-29-22-10-11-23(29)16-21(15-22)19-8-5-9-20(14-19)24(27)30;3-2(4,5)1(6)7/h5,8-9,14,18,21-23H,4,6-7,10-13,15-17H2,1-3H3,(H2,27,30);(H,6,7)/t21?,22-,23+;
InChIKeyNRIPQSUIOFHGEC-RZICMOCESA-N
MW603.70 g/mol
LogP3.58
Rot. Bonds9

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

3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134145055) has the molecular formula C28H40F3N3O6S and a molecular weight of 603.70 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID134145055
Molecular FormulaC28H40F3N3O6S
Molecular Weight603.70 g/mol
Exact Mass603.26
IUPAC Name3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N3O4S.C2HF3O2/c1-26(2,34(3,32)33)25(31)28(17-18-6-4-7-18)12-13-29-22-10-11-23(29)16-21(15-22)19-8-5-9-20(14-19)24(27)30;3-2(4,5)1(6)7/h5,8-9,14,18,21-23H,4,6-7,10-13,15-17H2,1-3H3,(H2,27,30);(H,6,7)/t21?,22-,23+;
InChIKeyNRIPQSUIOFHGEC-RZICMOCESA-N
XLogP3.58
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.70
LogP ≤ 53.58
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-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)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-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 134145055) is 3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)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-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)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-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCC1)S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRIPQSUIOFHGEC-RZICMOCESA-N. The full InChI is InChI=1S/C26H39N3O4S.C2HF3O2/c1-26(2,34(3,32)33)25(31)28(17-18-6-4-7-18)12-13-29-22-10-11-23(29)16-21(15-22)19-8-5-9-20(14-19)24(27)30;3-2(4,5)1(6)7/h5,8-9,14,18,21-23H,4,6-7,10-13,15-17H2,1-3H3,(H2,27,30);(H,6,7)/t21?,22-,23+;.
What are the key properties of 3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.70 g/mol, XLogP of 3.58, 9 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-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134145055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).