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

C32H25ClF4N4O3 — CID 171743264

IUPAC2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-(pyridin-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5F)cc4C3)n(Cc3cccnc3)c2c1
InChIInChI=1S/C32H25ClF4N4O3/c33-24-5-3-22(26(34)13-24)18-44-29-12-23-16-40(9-7-20(23)10-25(29)32(35,36)37)17-30-39-27-6-4-21(31(42)43)11-28(27)41(30)15-19-2-1-8-38-14-19/h1-6,8,10-14H,7,9,15-18H2,(H,42,43)
InChIKeyMNSUYRIRUAUGMR-UHFFFAOYSA-N
MW625.02 g/mol
LogP7.13
Rot. Bonds8

About 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

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 (PubChem CID 171743264) has the molecular formula C32H25ClF4N4O3 and a molecular weight of 625.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-(pyridin-3-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID171743264
Molecular FormulaC32H25ClF4N4O3
Molecular Weight625.02 g/mol
Exact Mass624.16
IUPAC Name2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-(pyridin-3-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5F)cc4C3)n(Cc3cccnc3)c2c1
InChIInChI=1S/C32H25ClF4N4O3/c33-24-5-3-22(26(34)13-24)18-44-29-12-23-16-40(9-7-20(23)10-25(29)32(35,36)37)17-30-39-27-6-4-21(31(42)43)11-28(27)41(30)15-19-2-1-8-38-14-19/h1-6,8,10-14H,7,9,15-18H2,(H,42,43)
InChIKeyMNSUYRIRUAUGMR-UHFFFAOYSA-N
XLogP7.13
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-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-[[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-[(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-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-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-[[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
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-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090546
2-[[(8S)-2-[(4-chloro-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743410
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175910512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5ccc(Cl)cc5F)cc4C3)n(Cc3cccnc3)c2c1.
What is the InChIKey of 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?
The InChIKey is MNSUYRIRUAUGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF4N4O3/c33-24-5-3-22(26(34)13-24)18-44-29-12-23-16-40(9-7-20(23)10-25(29)32(35,36)37)17-30-39-27-6-4-21(31(42)43)11-28(27)41(30)15-19-2-1-8-38-14-19/h1-6,8,10-14H,7,9,15-18H2,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 625.02 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171743264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).