N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide

C24H31FN2OS — CID 168966964

IUPACN-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
SMILES[2H]C1([2H])CN(c2cc(C)c(NC(=O)CC(C)(C)C)c(SCC)c2)Cc2ccc(F)cc21
InChIInChI=1S/C24H31FN2OS/c1-6-29-21-13-20(11-16(2)23(21)26-22(28)14-24(3,4)5)27-10-9-17-12-19(25)8-7-18(17)15-27/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,26,28)/i9D2
InChIKeyGBZKQRGPQQIADW-KNXIQCGSSA-N
MW416.60 g/mol
LogP6.18
Rot. Bonds5

About N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide

N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 168966964) has the molecular formula C24H31FN2OS and a molecular weight of 416.60 g/mol. Its IUPAC name is N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
PubChem CID168966964
Molecular FormulaC24H31FN2OS
Molecular Weight416.60 g/mol
Exact Mass416.23
IUPAC NameN-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide
SMILES[2H]C1([2H])CN(c2cc(C)c(NC(=O)CC(C)(C)C)c(SCC)c2)Cc2ccc(F)cc21
InChIInChI=1S/C24H31FN2OS/c1-6-29-21-13-20(11-16(2)23(21)26-22(28)14-24(3,4)5)27-10-9-17-12-19(25)8-7-18(17)15-27/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,26,28)/i9D2
InChIKeyGBZKQRGPQQIADW-KNXIQCGSSA-N
XLogP6.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
CID 176950572
CID 176950572
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[4-(7-butan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440554
N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 167440603
N-[8-ethylsulfanyl-1-[(4-fluorophenyl)methyl]-6-methyl-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-3,3-dimethylbutanamide
CID 168967031
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide (CID 168966964) is N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide is [2H]C1([2H])CN(c2cc(C)c(NC(=O)CC(C)(C)C)c(SCC)c2)Cc2ccc(F)cc21.
What is the InChIKey of N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is GBZKQRGPQQIADW-KNXIQCGSSA-N. The full InChI is InChI=1S/C24H31FN2OS/c1-6-29-21-13-20(11-16(2)23(21)26-22(28)14-24(3,4)5)27-10-9-17-12-19(25)8-7-18(17)15-27/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,26,28)/i9D2.
What are the key properties of N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide?
N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 416.60 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dideuterio-6-fluoro-1,3-dihydroisoquinolin-2-yl)-2-ethylsulfanyl-6-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 168966964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).