3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C28H25F3N4O3 — CID 162609514

IUPAC3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)ccc2c1nnn2C
InChIInChI=1S/C28H25F3N4O3/c1-16-22(9-10-24-26(16)32-33-34(24)2)23(14-25(36)37)19-4-3-17-11-12-35(15-20(17)13-19)27(38)18-5-7-21(8-6-18)28(29,30)31/h3-10,13,23H,11-12,14-15H2,1-2H3,(H,36,37)
InChIKeyUJXJGGLEZWWTKN-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.10
Rot. Bonds5

About 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 162609514) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID162609514
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCc1c(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)ccc2c1nnn2C
InChIInChI=1S/C28H25F3N4O3/c1-16-22(9-10-24-26(16)32-33-34(24)2)23(14-25(36)37)19-4-3-17-11-12-35(15-20(17)13-19)27(38)18-5-7-21(8-6-18)28(29,30)31/h3-10,13,23H,11-12,14-15H2,1-2H3,(H,36,37)
InChIKeyUJXJGGLEZWWTKN-UHFFFAOYSA-N
XLogP5.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263808
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142441353
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263845
3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263834
3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142441326
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263970
(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263941
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 158470365
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid
CID 163674580

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 162609514) is 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is Cc1c(C(CC(=O)O)c2ccc3c(c2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)ccc2c1nnn2C.
What is the InChIKey of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is UJXJGGLEZWWTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-16-22(9-10-24-26(16)32-33-34(24)2)23(14-25(36)37)19-4-3-17-11-12-35(15-20(17)13-19)27(38)18-5-7-21(8-6-18)28(29,30)31/h3-10,13,23H,11-12,14-15H2,1-2H3,(H,36,37).
What are the key properties of 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 522.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylbenzotriazol-5-yl)-3-[2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 162609514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).