3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid

C23H26F3NO6S — CID 158040284

IUPAC3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(CS(=O)(=O)N1CCc2cc(-c3ccccc3)ccc2C1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25NO4S.C2HF3O2/c1-15(2)20(21(23)24)14-27(25,26)22-11-10-18-12-17(8-9-19(18)13-22)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyFIGPIKGBVXSLNQ-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.03
Rot. Bonds6

About 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid

3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158040284) has the molecular formula C23H26F3NO6S and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID158040284
Molecular FormulaC23H26F3NO6S
Molecular Weight501.52 g/mol
Exact Mass501.14
IUPAC Name3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(CS(=O)(=O)N1CCc2cc(-c3ccccc3)ccc2C1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25NO4S.C2HF3O2/c1-15(2)20(21(23)24)14-27(25,26)22-11-10-18-12-17(8-9-19(18)13-22)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,23,24);(H,6,7)
InChIKeyFIGPIKGBVXSLNQ-UHFFFAOYSA-N
XLogP4.03
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379556
methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379594
7-[Methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid
CID 22247005
methyl 3-[(3-benzyl-8-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]propanoate
CID 59323090
2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 141009833
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217666
2-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]propanoic acid
CID 145101886
2-[2-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
CID 163763260
2-ethenylsulfonyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 172250861
2-ethenylsulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 172250868
3-methylsulfonyl-1-[5-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 172250894
3-methylsulfonyl-1-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 176349567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid (CID 158040284) is 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid is CC(C)C(CS(=O)(=O)N1CCc2cc(-c3ccccc3)ccc2C1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FIGPIKGBVXSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S.C2HF3O2/c1-15(2)20(21(23)24)14-27(25,26)22-11-10-18-12-17(8-9-19(18)13-22)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,23,24);(H,6,7).
What are the key properties of 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid?
3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 501.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonylmethyl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158040284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).