3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide

C21H24ClF4N3O2 — CID 126736709

IUPAC3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESO=C(CN1C2CCC1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2)NC1(C(F)(F)F)CC1
InChIInChI=1S/C21H24ClF4N3O2/c22-14-7-13(8-15(23)9-14)19(31)27-10-12-5-16-1-2-17(6-12)29(16)11-18(30)28-20(3-4-20)21(24,25)26/h7-9,12,16-17H,1-6,10-11H2,(H,27,31)(H,28,30)
InChIKeyPYGIALGJFDJDMW-UHFFFAOYSA-N
MW461.89 g/mol
LogP3.66
Rot. Bonds6

About 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide

3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (PubChem CID 126736709) has the molecular formula C21H24ClF4N3O2 and a molecular weight of 461.89 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
PubChem CID126736709
Molecular FormulaC21H24ClF4N3O2
Molecular Weight461.89 g/mol
Exact Mass461.15
IUPAC Name3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESO=C(CN1C2CCC1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2)NC1(C(F)(F)F)CC1
InChIInChI=1S/C21H24ClF4N3O2/c22-14-7-13(8-15(23)9-14)19(31)27-10-12-5-16-1-2-17(6-12)29(16)11-18(30)28-20(3-4-20)21(24,25)26/h7-9,12,16-17H,1-6,10-11H2,(H,27,31)(H,28,30)
InChIKeyPYGIALGJFDJDMW-UHFFFAOYSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (CID 126736709) is 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is O=C(CN1C2CCC1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2)NC1(C(F)(F)F)CC1.
What is the InChIKey of 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The InChIKey is PYGIALGJFDJDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF4N3O2/c22-14-7-13(8-15(23)9-14)19(31)27-10-12-5-16-1-2-17(6-12)29(16)11-18(30)28-20(3-4-20)21(24,25)26/h7-9,12,16-17H,1-6,10-11H2,(H,27,31)(H,28,30).
What are the key properties of 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide has a molecular weight of 461.89 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[[8-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is sourced from PubChem (CID 126736709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).