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

C31H30F3N3O6S — CID 171743268

IUPAC2-[[7-[(3-methylsulfonylphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(COc2cc3c(cc2C(F)(F)F)CCN(Cc2nc4ccc(C(=O)O)cc4n2C[C@@H]2CCO2)C3)c1
InChIInChI=1S/C31H30F3N3O6S/c1-44(40,41)24-4-2-3-19(11-24)18-43-28-14-22-15-36(9-7-20(22)12-25(28)31(32,33)34)17-29-35-26-6-5-21(30(38)39)13-27(26)37(29)16-23-8-10-42-23/h2-6,11-14,23H,7-10,15-18H2,1H3,(H,38,39)/t23-/m0/s1
InChIKeyPNNYHAMAXBGBLO-QHCPKHFHSA-N
MW629.66 g/mol
LogP5.08
Rot. Bonds9

About 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

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 (PubChem CID 171743268) has the molecular formula C31H30F3N3O6S and a molecular weight of 629.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[7-[(3-methylsulfonylphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID171743268
Molecular FormulaC31H30F3N3O6S
Molecular Weight629.66 g/mol
Exact Mass629.18
IUPAC Name2-[[7-[(3-methylsulfonylphenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCS(=O)(=O)c1cccc(COc2cc3c(cc2C(F)(F)F)CCN(Cc2nc4ccc(C(=O)O)cc4n2C[C@@H]2CCO2)C3)c1
InChIInChI=1S/C31H30F3N3O6S/c1-44(40,41)24-4-2-3-19(11-24)18-43-28-14-22-15-36(9-7-20(22)12-25(28)31(32,33)34)17-29-35-26-6-5-21(30(38)39)13-27(26)37(29)16-23-8-10-42-23/h2-6,11-14,23H,7-10,15-18H2,1H3,(H,38,39)/t23-/m0/s1
InChIKeyPNNYHAMAXBGBLO-QHCPKHFHSA-N
XLogP5.08
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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
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-[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-[[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-[[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
2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-(pyridin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 171743264
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
3-(oxetan-2-ylmethyl)-2-[[4-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1,2-dihydropyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 155299072
2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167417032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1cccc(COc2cc3c(cc2C(F)(F)F)CCN(Cc2nc4ccc(C(=O)O)cc4n2C[C@@H]2CCO2)C3)c1.
What is the InChIKey of 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?
The InChIKey is PNNYHAMAXBGBLO-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H30F3N3O6S/c1-44(40,41)24-4-2-3-19(11-24)18-43-28-14-22-15-36(9-7-20(22)12-25(28)31(32,33)34)17-29-35-26-6-5-21(30(38)39)13-27(26)37(29)16-23-8-10-42-23/h2-6,11-14,23H,7-10,15-18H2,1H3,(H,38,39)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 629.66 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171743268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).