2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide

C25H24F3N3O3S — CID 57493265

IUPAC2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O3S/c1-16-6-9-20(14-22(16)24(32)30-19-10-7-18(8-11-19)25(26,27)28)29-23-5-3-4-17-15-31(35(2,33)34)13-12-21(17)23/h3-11,14,29H,12-13,15H2,1-2H3,(H,30,32)
InChIKeyQDTDNUCJMKRZKW-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.33
Rot. Bonds5

About 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide

2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 57493265) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID57493265
Molecular FormulaC25H24F3N3O3S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Name2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24F3N3O3S/c1-16-6-9-20(14-22(16)24(32)30-19-10-7-18(8-11-19)25(26,27)28)29-23-5-3-4-17-15-31(35(2,33)34)13-12-21(17)23/h3-11,14,29H,12-13,15H2,1-2H3,(H,30,32)
InChIKeyQDTDNUCJMKRZKW-UHFFFAOYSA-N
XLogP5.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-[4-methyl-3-(6-methylpyridazin-3-yl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317924
N-[4-methyl-3-(4-methyl-2-pyridinyl)phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317989
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86883506
3-chloro-6-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-phenylpyridine-2-carboxamide
CID 57493289
N-[3-(6-methoxy-3-pyridinyl)-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318025
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 86878385
3-methyl-2-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]phenyl]benzonitrile
CID 154079409
N-[4-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]phenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 58318005
2,5-dimethyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7777818
2-(3-methylanilino)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 21179492
N-[3-[6-(dimethylamino)-3H-imidazo[4,5-c]pyridin-2-yl]-4-methylphenyl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 57493208
N-(5-methyl-6-pyridin-2-yl-2-pyridinyl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 57493326

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide (CID 57493265) is 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Nc2cccc3c2CCN(S(C)(=O)=O)C3)cc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QDTDNUCJMKRZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-16-6-9-20(14-22(16)24(32)30-19-10-7-18(8-11-19)25(26,27)28)29-23-5-3-4-17-15-31(35(2,33)34)13-12-21(17)23/h3-11,14,29H,12-13,15H2,1-2H3,(H,30,32).
What are the key properties of 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide?
2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 503.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 57493265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).