N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H27FN2OS — CID 145426086

IUPACN-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(SN2Cc3ccccc3CC2C(=O)NCc2cccc(F)c2)c(C)c1
InChIInChI=1S/C26H27FN2OS/c1-17-11-18(2)25(19(3)12-17)31-29-16-22-9-5-4-8-21(22)14-24(29)26(30)28-15-20-7-6-10-23(27)13-20/h4-13,24H,14-16H2,1-3H3,(H,28,30)
InChIKeyXVYWYDLVCYJVAO-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.50
Rot. Bonds5

About N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 145426086) has the molecular formula C26H27FN2OS and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID145426086
Molecular FormulaC26H27FN2OS
Molecular Weight434.58 g/mol
Exact Mass434.18
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cc(C)c(SN2Cc3ccccc3CC2C(=O)NCc2cccc(F)c2)c(C)c1
InChIInChI=1S/C26H27FN2OS/c1-17-11-18(2)25(19(3)12-17)31-29-16-22-9-5-4-8-21(22)14-24(29)26(30)28-15-20-7-6-10-23(27)13-20/h4-13,24H,14-16H2,1-3H3,(H,28,30)
InChIKeyXVYWYDLVCYJVAO-UHFFFAOYSA-N
XLogP5.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
methyl 3-[[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]methyl]benzoate
CID 155157670
(3S)-2-(2,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075507
3-(3-fluorophenyl)-1-[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]propan-1-one
CID 161221916
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
N-[(3-chlorophenyl)methyl]-2-(3-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091394
(3R)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2082512
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
tert-butyl 3-[(3-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4900995
(2S,4S)-2-N-[(3-fluorophenyl)methyl]-4-hydroxy-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 7450562
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 145426086) is N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(C)c(SN2Cc3ccccc3CC2C(=O)NCc2cccc(F)c2)c(C)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XVYWYDLVCYJVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2OS/c1-17-11-18(2)25(19(3)12-17)31-29-16-22-9-5-4-8-21(22)14-24(29)26(30)28-15-20-7-6-10-23(27)13-20/h4-13,24H,14-16H2,1-3H3,(H,28,30).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(2,4,6-trimethylphenyl)sulfanyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 145426086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).