N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide

C22H28F2N4O2 — CID 176610147

IUPACN-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide
SMILESCC1=C(CC(=O)N[C@H](C)C2CCC(C#N)CC2F)C(=O)NC2CCC(F)C(C#N)C12
InChIInChI=1S/C22H28F2N4O2/c1-11-15(22(30)28-19-6-5-17(23)16(10-26)21(11)19)8-20(29)27-12(2)14-4-3-13(9-25)7-18(14)24/h12-14,16-19,21H,3-8H2,1-2H3,(H,27,29)(H,28,30)/t12-,13?,14?,16?,17?,18?,19?,21?/m1/s1
InChIKeyHXZFENXNOWYICB-BOEQCAAESA-N
MW418.49 g/mol
LogP2.86
Rot. Bonds4

About N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide

N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide (PubChem CID 176610147) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide
PubChem CID176610147
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC NameN-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide
SMILESCC1=C(CC(=O)N[C@H](C)C2CCC(C#N)CC2F)C(=O)NC2CCC(F)C(C#N)C12
InChIInChI=1S/C22H28F2N4O2/c1-11-15(22(30)28-19-6-5-17(23)16(10-26)21(11)19)8-20(29)27-12(2)14-4-3-13(9-25)7-18(14)24/h12-14,16-19,21H,3-8H2,1-2H3,(H,27,29)(H,28,30)/t12-,13?,14?,16?,17?,18?,19?,21?/m1/s1
InChIKeyHXZFENXNOWYICB-BOEQCAAESA-N
XLogP2.86
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide with MolForge

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Related Compounds

N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-[6-fluoro-4-methyl-2-oxo-5-(trifluoromethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl]acetamide
CID 176610237
N-[(1S)-1-(2-cyano-4-methyl-1,3-diazinan-5-yl)ethyl]-2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)acetamide
CID 176610154
N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)acetamide
CID 176610112
2-(4,5-dimethyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-1,6-naphthyridin-3-yl)-N-[(1S)-2-hydroxy-1-(3-methylcyclohexyl)ethyl]acetamide
CID 176610205
(2S)-N-[(1S)-1-(2,4-difluorocyclohexyl)ethyl]-2-(5-fluoro-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)propanamide
CID 176610163
N-[(1R)-1-(5-cyanopiperidin-2-yl)ethyl]-2-(7,8-difluoro-3-oxo-4H-quinoxalin-2-yl)acetamide
CID 177350016
(3-cyanocyclopentyl) 2-methylpropanoate
CID 130891652
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-cyanoacetamide
CID 98150839
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376608
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-chlorophenyl)acetamide
CID 129376605
N-[cyano(cyclopropyl)methyl]-2-(4-methylphenyl)acetamide
CID 63821795
2-(4-fluorophenyl)-N-(1-pyrrolidin-3-ylethyl)acetamide
CID 103977159

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide?
The IUPAC name of N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide (CID 176610147) is N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide?
The canonical SMILES for N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide is CC1=C(CC(=O)N[C@H](C)C2CCC(C#N)CC2F)C(=O)NC2CCC(F)C(C#N)C12.
What is the InChIKey of N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide?
The InChIKey is HXZFENXNOWYICB-BOEQCAAESA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-11-15(22(30)28-19-6-5-17(23)16(10-26)21(11)19)8-20(29)27-12(2)14-4-3-13(9-25)7-18(14)24/h12-14,16-19,21H,3-8H2,1-2H3,(H,27,29)(H,28,30)/t12-,13?,14?,16?,17?,18?,19?,21?/m1/s1.
What are the key properties of N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide?
N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide has a molecular weight of 418.49 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-cyano-2-fluorocyclohexyl)ethyl]-2-(5-cyano-6-fluoro-4-methyl-2-oxo-4a,5,6,7,8,8a-hexahydro-1H-quinolin-3-yl)acetamide is sourced from PubChem (CID 176610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).