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

C30H26F5N3O4 — CID 171743515

IUPAC2-[[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
SMILESO=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(F)c(F)c5)cc4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H26F5N3O4/c31-23-3-1-17(9-24(23)32)16-42-27-12-20-13-37(7-5-18(20)10-22(27)30(33,34)35)15-28-36-25-4-2-19(29(39)40)11-26(25)38(28)14-21-6-8-41-21/h1-4,9-12,21H,5-8,13-16H2,(H,39,40)/t21-/m0/s1
InChIKeyRNADLYTZOAEKIZ-NRFANRHFSA-N
MW587.55 g/mol
LogP5.96
Rot. Bonds8

About 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

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 (PubChem CID 171743515) has the molecular formula C30H26F5N3O4 and a molecular weight of 587.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID171743515
Molecular FormulaC30H26F5N3O4
Molecular Weight587.55 g/mol
Exact Mass587.18
IUPAC Name2-[[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
SMILESO=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(F)c(F)c5)cc4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H26F5N3O4/c31-23-3-1-17(9-24(23)32)16-42-27-12-20-13-37(7-5-18(20)10-22(27)30(33,34)35)15-28-36-25-4-2-19(29(39)40)11-26(25)38(28)14-21-6-8-41-21/h1-4,9-12,21H,5-8,13-16H2,(H,39,40)/t21-/m0/s1
InChIKeyRNADLYTZOAEKIZ-NRFANRHFSA-N
XLogP5.96
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[(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-[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-[(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-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167432048
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
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-[[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-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167431936
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(F)c(F)c5)cc4C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 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?
The InChIKey is RNADLYTZOAEKIZ-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26F5N3O4/c31-23-3-1-17(9-24(23)32)16-42-27-12-20-13-37(7-5-18(20)10-22(27)30(33,34)35)15-28-36-25-4-2-19(29(39)40)11-26(25)38(28)14-21-6-8-41-21/h1-4,9-12,21H,5-8,13-16H2,(H,39,40)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 587.55 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171743515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).