3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

C33H28F3N3O5 — CID 59114873

IUPAC3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCOc1cc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2Cc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C33H28F3N3O5/c1-43-29-18-23(11-13-28(29)44-20-21-6-3-2-4-7-21)31-38-26-17-24(32(42)37-15-14-30(40)41)10-12-27(26)39(31)19-22-8-5-9-25(16-22)33(34,35)36/h2-13,16-18H,14-15,19-20H2,1H3,(H,37,42)(H,40,41)
InChIKeyWOXMWCGIBJWHEX-UHFFFAOYSA-N
MW603.60 g/mol
LogP6.56
Rot. Bonds11

About 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 59114873) has the molecular formula C33H28F3N3O5 and a molecular weight of 603.60 g/mol. Its IUPAC name is 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID59114873
Molecular FormulaC33H28F3N3O5
Molecular Weight603.60 g/mol
Exact Mass603.20
IUPAC Name3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESCOc1cc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2Cc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C33H28F3N3O5/c1-43-29-18-23(11-13-28(29)44-20-21-6-3-2-4-7-21)31-38-26-17-24(32(42)37-15-14-30(40)41)10-12-27(26)39(31)19-22-8-5-9-25(16-22)33(34,35)36/h2-13,16-18H,14-15,19-20H2,1H3,(H,37,42)(H,40,41)
InChIKeyWOXMWCGIBJWHEX-UHFFFAOYSA-N
XLogP6.56
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one
CID 142256757
3-[[1-[(3,4-dichlorophenyl)methyl]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114892
N-(2-hydroxyethyl)-2-(phenoxymethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 134127039
3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 152802342
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
1-(2-amino-2-oxoethyl)-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide;2-propylguanidine
CID 143663371
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
3-methoxy-N-[(E)-pent-3-enyl]-4-phenylmethoxybenzamide
CID 86952806
N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 86906316
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032986
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-methoxy-4-phenylmethoxybenzamide
CID 55975456

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (CID 59114873) is 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is COc1cc(-c2nc3cc(C(=O)NCCC(=O)O)ccc3n2Cc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is WOXMWCGIBJWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O5/c1-43-29-18-23(11-13-28(29)44-20-21-6-3-2-4-7-21)31-38-26-17-24(32(42)37-15-14-30(40)41)10-12-27(26)39(31)19-22-8-5-9-25(16-22)33(34,35)36/h2-13,16-18H,14-15,19-20H2,1H3,(H,37,42)(H,40,41).
What are the key properties of 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 603.60 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59114873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).