N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide

C23H27F3N2O — CID 138712461

IUPACN-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide
SMILESCCCCCC(=O)Nc1c(C)c(F)c(N2CCc3cc(F)ccc3C2)c(F)c1C
InChIInChI=1S/C23H27F3N2O/c1-4-5-6-7-19(29)27-22-14(2)20(25)23(21(26)15(22)3)28-11-10-16-12-18(24)9-8-17(16)13-28/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,27,29)
InChIKeyHFNLGHXWEHNPQU-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.80
Rot. Bonds6

About N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide

N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide (PubChem CID 138712461) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide
PubChem CID138712461
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC NameN-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide
SMILESCCCCCC(=O)Nc1c(C)c(F)c(N2CCc3cc(F)ccc3C2)c(F)c1C
InChIInChI=1S/C23H27F3N2O/c1-4-5-6-7-19(29)27-22-14(2)20(25)23(21(26)15(22)3)28-11-10-16-12-18(24)9-8-17(16)13-28/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,27,29)
InChIKeyHFNLGHXWEHNPQU-UHFFFAOYSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]propanamide
CID 158935251
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
CID 176950572
CID 176950572
N-(4-fluoro-2-methylphenyl)hexanamide
CID 17069266
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-[2-ethyl-3,5-difluoro-4-(4-methoxypiperidin-1-yl)-6-methylphenyl]hexanamide
CID 138712347
N-ethyl-6-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 133422541
N-[2,3,5,6-tetramethyl-4-(undecanoylamino)phenyl]undecanamide
CID 100965559
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[4-[3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-5,5-dimethyl-2H-pyrrol-1-yl]-3,5-difluoro-2,6-dimethylphenyl]hexanamide
CID 138712356
N-(2,4-difluorophenyl)hexanamide
CID 3484261
N-(2,6-dimethyl-4-morpholin-4-ylphenyl)octanamide
CID 11508231

Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide?
The IUPAC name of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide (CID 138712461) is N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide.
What is the SMILES notation for N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide?
The canonical SMILES for N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide is CCCCCC(=O)Nc1c(C)c(F)c(N2CCc3cc(F)ccc3C2)c(F)c1C.
What is the InChIKey of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide?
The InChIKey is HFNLGHXWEHNPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O/c1-4-5-6-7-19(29)27-22-14(2)20(25)23(21(26)15(22)3)28-11-10-16-12-18(24)9-8-17(16)13-28/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,27,29).
What are the key properties of N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide?
N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide has a molecular weight of 404.48 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]hexanamide is sourced from PubChem (CID 138712461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).