2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H30F3N3O5 — CID 171743242

IUPAC2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(COc2cc3c(cc2C(F)(F)F)CCN(Cc2nc4ccc(C(=O)O)cc4n2C[C@@H]2CCO2)C3)cc1
InChIInChI=1S/C31H30F3N3O5/c1-40-23-5-2-19(3-6-23)18-42-28-14-22-15-36(10-8-20(22)12-25(28)31(32,33)34)17-29-35-26-7-4-21(30(38)39)13-27(26)37(29)16-24-9-11-41-24/h2-7,12-14,24H,8-11,15-18H2,1H3,(H,38,39)/t24-/m0/s1
InChIKeyATOIIIXXFVULSD-DEOSSOPVSA-N
MW581.59 g/mol
LogP5.69
Rot. Bonds9

About 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743242) has the molecular formula C31H30F3N3O5 and a molecular weight of 581.59 g/mol. Its IUPAC name is 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID171743242
Molecular FormulaC31H30F3N3O5
Molecular Weight581.59 g/mol
Exact Mass581.21
IUPAC Name2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(COc2cc3c(cc2C(F)(F)F)CCN(Cc2nc4ccc(C(=O)O)cc4n2C[C@@H]2CCO2)C3)cc1
InChIInChI=1S/C31H30F3N3O5/c1-40-23-5-2-19(3-6-23)18-42-28-14-22-15-36(10-8-20(22)12-25(28)31(32,33)34)17-29-35-26-7-4-21(30(38)39)13-27(26)37(29)16-24-9-11-41-24/h2-7,12-14,24H,8-11,15-18H2,1H3,(H,38,39)/t24-/m0/s1
InChIKeyATOIIIXXFVULSD-DEOSSOPVSA-N
XLogP5.69
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[7-[(3,4-difluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743515
2-[[7-[(3-methylsulfonylphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743268
2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743286
2-[[7-[(4-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167432048
2-[2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 171743304
2-[[6-bromo-7-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743523
2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167432025
2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743144
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[7-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzimidazole-5-carboxylate
CID 167432089
2-[[4-[6-[(4-methoxyphenyl)methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155299070
tert-butyl 2-[[7-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167432103
2-[[2-[(2,4-dichlorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743165

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743242) is 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1ccc(COc2cc3c(cc2C(F)(F)F)CCN(Cc2nc4ccc(C(=O)O)cc4n2C[C@@H]2CCO2)C3)cc1.
What is the InChIKey of 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is ATOIIIXXFVULSD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30F3N3O5/c1-40-23-5-2-19(3-6-23)18-42-28-14-22-15-36(10-8-20(22)12-25(28)31(32,33)34)17-29-35-26-7-4-21(30(38)39)13-27(26)37(29)16-24-9-11-41-24/h2-7,12-14,24H,8-11,15-18H2,1H3,(H,38,39)/t24-/m0/s1.
What are the key properties of 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.59 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).