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

C28H38F5N3O6 — CID 175832144

IUPAC3-[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
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37F2N3O4.C2HF3O2/c27-26(28)8-6-17(7-9-26)15-30(25(35)23(33)16-32)10-11-31-21-4-5-22(31)14-20(13-21)18-2-1-3-19(12-18)24(29)34;3-2(4,5)1(6)7/h1-3,12,17,20-23,32-33H,4-11,13-16H2,(H2,29,34);(H,6,7)/t20?,21?,22?,23-;/m0./s1
InChIKeyQFKNULUFQAANIK-HWTMJUSISA-N
MW607.62 g/mol
LogP3.14
Rot. Bonds9

About 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

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 (PubChem CID 175832144) has the molecular formula C28H38F5N3O6 and a molecular weight of 607.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID175832144
Molecular FormulaC28H38F5N3O6
Molecular Weight607.62 g/mol
Exact Mass607.27
IUPAC Name3-[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
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37F2N3O4.C2HF3O2/c27-26(28)8-6-17(7-9-26)15-30(25(35)23(33)16-32)10-11-31-21-4-5-22(31)14-20(13-21)18-2-1-3-19(12-18)24(29)34;3-2(4,5)1(6)7/h1-3,12,17,20-23,32-33H,4-11,13-16H2,(H2,29,34);(H,6,7)/t20?,21?,22?,23-;/m0./s1
InChIKeyQFKNULUFQAANIK-HWTMJUSISA-N
XLogP3.14
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.62
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)[C@@H](O)CO)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QFKNULUFQAANIK-HWTMJUSISA-N. The full InChI is InChI=1S/C26H37F2N3O4.C2HF3O2/c27-26(28)8-6-17(7-9-26)15-30(25(35)23(33)16-32)10-11-31-21-4-5-22(31)14-20(13-21)18-2-1-3-19(12-18)24(29)34;3-2(4,5)1(6)7/h1-3,12,17,20-23,32-33H,4-11,13-16H2,(H2,29,34);(H,6,7)/t20?,21?,22?,23-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 607.62 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175832144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).