3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C27H31F2N3O3 — CID 67184284

IUPAC3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(Cc2c(F)cccc2F)C(=O)C2(O)CC2)c1
InChIInChI=1S/C27H31F2N3O3/c28-23-5-2-6-24(29)22(23)16-31(26(34)27(35)9-10-27)11-12-32-20-7-8-21(32)15-19(14-20)17-3-1-4-18(13-17)25(30)33/h1-6,13,19-21,35H,7-12,14-16H2,(H2,30,33)
InChIKeyXEVIFKSCAHAAQM-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.33
Rot. Bonds8

About 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184284) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67184284
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESNC(=O)c1cccc(C2CC3CCC(C2)N3CCN(Cc2c(F)cccc2F)C(=O)C2(O)CC2)c1
InChIInChI=1S/C27H31F2N3O3/c28-23-5-2-6-24(29)22(23)16-31(26(34)27(35)9-10-27)11-12-32-20-7-8-21(32)15-19(14-20)17-3-1-4-18(13-17)25(30)33/h1-6,13,19-21,35H,7-12,14-16H2,(H2,30,33)
InChIKeyXEVIFKSCAHAAQM-UHFFFAOYSA-N
XLogP3.33
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184284) is 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(Cc2c(F)cccc2F)C(=O)C2(O)CC2)c1.
What is the InChIKey of 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is XEVIFKSCAHAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c28-23-5-2-6-24(29)22(23)16-31(26(34)27(35)9-10-27)11-12-32-20-7-8-21(32)15-19(14-20)17-3-1-4-18(13-17)25(30)33/h1-6,13,19-21,35H,7-12,14-16H2,(H2,30,33).
What are the key properties of 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 483.56 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[(2,6-difluorophenyl)methyl-(1-hydroxycyclopropanecarbonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).