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

C21H28F6N2O2 — CID 176610237

IUPACN-[(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
SMILESCC1=C(CC(=O)N[C@@H](C)C2CCC(F)CC2F)C(=O)NC2CCC(F)C(C(F)(F)F)C12
InChIInChI=1S/C21H28F6N2O2/c1-9-13(8-17(30)28-10(2)12-4-3-11(22)7-15(12)24)20(31)29-16-6-5-14(23)19(18(9)16)21(25,26)27/h10-12,14-16,18-19H,3-8H2,1-2H3,(H,28,30)(H,29,31)/t10-,11?,12?,14?,15?,16?,18?,19?/m0/s1
InChIKeyKOONAHOLCTZLRZ-APCMNOTQSA-N
MW454.46 g/mol
LogP4.10
Rot. Bonds4

About 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

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 (PubChem CID 176610237) has the molecular formula C21H28F6N2O2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176610237
Molecular FormulaC21H28F6N2O2
Molecular Weight454.46 g/mol
Exact Mass454.21
IUPAC NameN-[(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
SMILESCC1=C(CC(=O)N[C@@H](C)C2CCC(F)CC2F)C(=O)NC2CCC(F)C(C(F)(F)F)C12
InChIInChI=1S/C21H28F6N2O2/c1-9-13(8-17(30)28-10(2)12-4-3-11(22)7-15(12)24)20(31)29-16-6-5-14(23)19(18(9)16)21(25,26)27/h10-12,14-16,18-19H,3-8H2,1-2H3,(H,28,30)(H,29,31)/t10-,11?,12?,14?,15?,16?,18?,19?/m0/s1
InChIKeyKOONAHOLCTZLRZ-APCMNOTQSA-N
XLogP4.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
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
N-(1-cyclohexylethyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79005691
N-(1-pyrrolidin-3-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 103977076
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 98220260
N-[(1R)-1-cyclopentylethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81389110
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-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 98224158

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(CC(=O)N[C@@H](C)C2CCC(F)CC2F)C(=O)NC2CCC(F)C(C(F)(F)F)C12.
What is the InChIKey of 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?
The InChIKey is KOONAHOLCTZLRZ-APCMNOTQSA-N. The full InChI is InChI=1S/C21H28F6N2O2/c1-9-13(8-17(30)28-10(2)12-4-3-11(22)7-15(12)24)20(31)29-16-6-5-14(23)19(18(9)16)21(25,26)27/h10-12,14-16,18-19H,3-8H2,1-2H3,(H,28,30)(H,29,31)/t10-,11?,12?,14?,15?,16?,18?,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176610237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).