2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid

C25H24F3N3O4S — CID 24780545

IUPAC2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid
SMILESCc1c(OC(C)(C)C(=O)O)ccc2c1CCN(C(=O)Nc1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2
InChIInChI=1S/C25H24F3N3O4S/c1-14-18-10-11-31(12-16(18)6-9-20(14)35-24(2,3)21(32)33)23(34)30-22-29-19(13-36-22)15-4-7-17(8-5-15)25(26,27)28/h4-9,13H,10-12H2,1-3H3,(H,32,33)(H,29,30,34)
InChIKeyLPHQUACJDIRHPE-UHFFFAOYSA-N
MW519.55 g/mol
LogP5.97
Rot. Bonds5

About 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid

2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid (PubChem CID 24780545) has the molecular formula C25H24F3N3O4S and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid
PubChem CID24780545
Molecular FormulaC25H24F3N3O4S
Molecular Weight519.55 g/mol
Exact Mass519.14
IUPAC Name2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid
SMILESCc1c(OC(C)(C)C(=O)O)ccc2c1CCN(C(=O)Nc1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2
InChIInChI=1S/C25H24F3N3O4S/c1-14-18-10-11-31(12-16(18)6-9-20(14)35-24(2,3)21(32)33)23(34)30-22-29-19(13-36-22)15-4-7-17(8-5-15)25(26,27)28/h4-9,13H,10-12H2,1-3H3,(H,32,33)(H,29,30,34)
InChIKeyLPHQUACJDIRHPE-UHFFFAOYSA-N
XLogP5.97
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid with MolForge

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Related Compounds

4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 54499776
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 7948246
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 3247994
1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122074673
2-hydroxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 117074082
4-(2-hydrazinyl-1,3-thiazol-4-yl)benzoic acid
CID 7174481
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3288116
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-5-(methylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167901494
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534791
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 4183996
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 7917212

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid (CID 24780545) is 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid is Cc1c(OC(C)(C)C(=O)O)ccc2c1CCN(C(=O)Nc1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2.
What is the InChIKey of 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid?
The InChIKey is LPHQUACJDIRHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4S/c1-14-18-10-11-31(12-16(18)6-9-20(14)35-24(2,3)21(32)33)23(34)30-22-29-19(13-36-22)15-4-7-17(8-5-15)25(26,27)28/h4-9,13H,10-12H2,1-3H3,(H,32,33)(H,29,30,34).
What are the key properties of 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid?
2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid has a molecular weight of 519.55 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid is sourced from PubChem (CID 24780545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).