3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C30H36F5N3O5 — CID 134132092

IUPAC3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CO)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35F2N3O3.C2HF3O2/c1-28(2,17-34)27(36)32(16-23-24(29)7-4-8-25(23)30)11-12-33-21-9-10-22(33)15-20(14-21)18-5-3-6-19(13-18)26(31)35;3-2(4,5)1(6)7/h3-8,13,20-22,34H,9-12,14-17H2,1-2H3,(H2,31,35);(H,6,7)/t20?,21-,22+;
InChIKeyMVZZEFFLPAQQJW-BYGZJJSYSA-N
MW613.62 g/mol
LogP4.45
Rot. Bonds9

About 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134132092) has the molecular formula C30H36F5N3O5 and a molecular weight of 613.62 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID134132092
Molecular FormulaC30H36F5N3O5
Molecular Weight613.62 g/mol
Exact Mass613.26
IUPAC Name3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CO)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35F2N3O3.C2HF3O2/c1-28(2,17-34)27(36)32(16-23-24(29)7-4-8-25(23)30)11-12-33-21-9-10-22(33)15-20(14-21)18-5-3-6-19(13-18)26(31)35;3-2(4,5)1(6)7/h3-8,13,20-22,34H,9-12,14-17H2,1-2H3,(H2,31,35);(H,6,7)/t20?,21-,22+;
InChIKeyMVZZEFFLPAQQJW-BYGZJJSYSA-N
XLogP4.45
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.62
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)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-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 134132092) is 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)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-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)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-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(CO)C(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MVZZEFFLPAQQJW-BYGZJJSYSA-N. The full InChI is InChI=1S/C28H35F2N3O3.C2HF3O2/c1-28(2,17-34)27(36)32(16-23-24(29)7-4-8-25(23)30)11-12-33-21-9-10-22(33)15-20(14-21)18-5-3-6-19(13-18)26(31)35;3-2(4,5)1(6)7/h3-8,13,20-22,34H,9-12,14-17H2,1-2H3,(H2,31,35);(H,6,7)/t20?,21-,22+;.
What are the key properties of 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 613.62 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-[(2,6-difluorophenyl)methyl-(3-hydroxy-2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134132092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).