N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide

C23H17F4N3O3 — CID 139302084

IUPACN-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3[C@H]4CC5[C@@H]3C[C@]5(O)C4)c2)ccc1F
InChIInChI=1S/C23H17F4N3O3/c24-17-4-2-13(5-12(17)10-28)29-20(31)11-1-3-18(25)15(6-11)23(26,27)21(32)30-14-7-16-19(30)9-22(16,33)8-14/h1-6,14,16,19,33H,7-9H2,(H,29,31)/t14-,16?,19-,22+/m0/s1
InChIKeyOJIPJCUSEVZFFB-LGOSIIIESA-N
MW459.40 g/mol
LogP3.30
Rot. Bonds4

About N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide

N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 139302084) has the molecular formula C23H17F4N3O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide
PubChem CID139302084
Molecular FormulaC23H17F4N3O3
Molecular Weight459.40 g/mol
Exact Mass459.12
IUPAC NameN-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide
SMILESN#Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3[C@H]4CC5[C@@H]3C[C@]5(O)C4)c2)ccc1F
InChIInChI=1S/C23H17F4N3O3/c24-17-4-2-13(5-12(17)10-28)29-20(31)11-1-3-18(25)15(6-11)23(26,27)21(32)30-14-7-16-19(30)9-22(16,33)8-14/h1-6,14,16,19,33H,7-9H2,(H,29,31)/t14-,16?,19-,22+/m0/s1
InChIKeyOJIPJCUSEVZFFB-LGOSIIIESA-N
XLogP3.30
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide with MolForge

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Related Compounds

3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302367
3-[2-[(1R,2S,5R,7S)-7-amino-2-methyl-9-azabicyclo[3.3.1]nonan-9-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 166970271
3-bromo-N-(3-cyano-4-fluorophenyl)-4-fluorobenzamide
CID 103707295
3-[2-[(5R)-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide
CID 142605744
3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302032
N-(3,4-difluorophenyl)-3-[2-[(3S)-3-ethylpyrrolidin-1-yl]-1,1-difluoro-2-oxoethyl]-4-fluorobenzamide
CID 158209856
N-(3-cyano-4-fluorophenyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103765200
N-(3-cyano-4-fluorophenyl)-6-fluoropyridine-3-carboxamide
CID 63978798
3-[2-[(1S,5R)-3-acetamido-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoroprop-2-enyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;tert-butyl N-[(1S,5R)-8-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 163607087
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
3-chloro-N-(3-cyano-4-fluorophenyl)-4-[2-(cyclopropylamino)-1,1-difluoro-2-oxoethyl]-1-methylpyrrole-2-carboxamide
CID 142392410
N-(3-cyano-4-fluorophenyl)thiophene-3-carboxamide
CID 62316846

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide (CID 139302084) is N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide is N#Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3[C@H]4CC5[C@@H]3C[C@]5(O)C4)c2)ccc1F.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide?
The InChIKey is OJIPJCUSEVZFFB-LGOSIIIESA-N. The full InChI is InChI=1S/C23H17F4N3O3/c24-17-4-2-13(5-12(17)10-28)29-20(31)11-1-3-18(25)15(6-11)23(26,27)21(32)30-14-7-16-19(30)9-22(16,33)8-14/h1-6,14,16,19,33H,7-9H2,(H,29,31)/t14-,16?,19-,22+/m0/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide?
N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 459.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-3-[1,1-difluoro-2-[(1S,3S,5R)-5-hydroxy-2-azatricyclo[3.2.1.03,6]octan-2-yl]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 139302084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).