2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid

C28H25F3N4O3 — CID 66546272

IUPAC2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C(F)(F)F)n2)c1
InChIInChI=1S/C28H25F3N4O3/c1-17-6-9-25(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)22-4-3-5-23(33-22)26-32-14-24(27(36)37)35(26)28(29,30)31/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37)
InChIKeyHFQHJZWZCLEHPT-UHFFFAOYSA-N
MW522.53 g/mol
LogP5.66
Rot. Bonds6

About 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid

2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid (PubChem CID 66546272) has the molecular formula C28H25F3N4O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
PubChem CID66546272
Molecular FormulaC28H25F3N4O3
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Name2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C(F)(F)F)n2)c1
InChIInChI=1S/C28H25F3N4O3/c1-17-6-9-25(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)22-4-3-5-23(33-22)26-32-14-24(27(36)37)35(26)28(29,30)31/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37)
InChIKeyHFQHJZWZCLEHPT-UHFFFAOYSA-N
XLogP5.66
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid?
The IUPAC name of 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid (CID 66546272) is 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C(F)(F)F)n2)c1.
What is the InChIKey of 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid?
The InChIKey is HFQHJZWZCLEHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O3/c1-17-6-9-25(38-16-18-7-8-20-15-34(2)11-10-19(20)13-18)21(12-17)22-4-3-5-23(33-22)26-32-14-24(27(36)37)35(26)28(29,30)31/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,36,37).
What are the key properties of 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid?
2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid has a molecular weight of 522.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]-3-(trifluoromethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 66546272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).