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

C28H32F5N3O6 — CID 134133742

IUPAC3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31F2N3O4.C2HF3O2/c27-22-5-2-6-23(28)21(22)14-30(26(35)24(33)15-32)9-10-31-19-7-8-20(31)13-18(12-19)16-3-1-4-17(11-16)25(29)34;3-2(4,5)1(6)7/h1-6,11,18-20,24,32-33H,7-10,12-15H2,(H2,29,34);(H,6,7)/t18?,19-,20+,24-;/m0./s1
InChIKeyXWEAOTYPNQQVDL-JZZAGHSJSA-N
MW601.57 g/mol
LogP2.79
Rot. Bonds9

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

3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134133742) has the molecular formula C28H32F5N3O6 and a molecular weight of 601.57 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID134133742
Molecular FormulaC28H32F5N3O6
Molecular Weight601.57 g/mol
Exact Mass601.22
IUPAC Name3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31F2N3O4.C2HF3O2/c27-22-5-2-6-23(28)21(22)14-30(26(35)24(33)15-32)9-10-31-19-7-8-20(31)13-18(12-19)16-3-1-4-17(11-16)25(29)34;3-2(4,5)1(6)7/h1-6,11,18-20,24,32-33H,7-10,12-15H2,(H2,29,34);(H,6,7)/t18?,19-,20+,24-;/m0./s1
InChIKeyXWEAOTYPNQQVDL-JZZAGHSJSA-N
XLogP2.79
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.57
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
3-[8-[2-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68547343
3-[8-[2-[(4,4-difluorocyclohexyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 175832144
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183266
3-[8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896205
3-[(1S,5R)-8-[2-[[(2S)-2,3-dihydroxypropanoyl]-(2-phenylethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183440
3-[8-[3-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184091
3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184284
3-[8-[2-[cyclobutylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184025
3-[(5S)-8-[2-[cyclohexylmethyl(2,3-dihydroxypropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69044624
3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134149376
3-[8-[2-[[(2S)-2,3-dihydroxypropanoyl]-[(3-hydroxy-1-adamantyl)methyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184126

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]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-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 134133742) is 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]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-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]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-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XWEAOTYPNQQVDL-JZZAGHSJSA-N. The full InChI is InChI=1S/C26H31F2N3O4.C2HF3O2/c27-22-5-2-6-23(28)21(22)14-30(26(35)24(33)15-32)9-10-31-19-7-8-20(31)13-18(12-19)16-3-1-4-17(11-16)25(29)34;3-2(4,5)1(6)7/h1-6,11,18-20,24,32-33H,7-10,12-15H2,(H2,29,34);(H,6,7)/t18?,19-,20+,24-;/m0./s1.
What are the key properties of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.57 g/mol, XLogP of 2.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).