3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

C26H23F6N3O4 — CID 152802342

IUPAC3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC/C=C(\C=C(/C)c1nc2cc(C(=O)NCCC(=O)O)ccc2n1Cc1cccc(C(F)(F)F)c1)OC(F)(F)F
InChIInChI=1S/C26H23F6N3O4/c1-3-19(39-26(30,31)32)11-15(2)23-34-20-13-17(24(38)33-10-9-22(36)37)7-8-21(20)35(23)14-16-5-4-6-18(12-16)25(27,28)29/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,38)(H,36,37)/b15-11+,19-3+
InChIKeySOGLBHNPXVRFFE-AHXHDLPBSA-N
MW555.48 g/mol
LogP6.15
Rot. Bonds9

About 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 152802342) has the molecular formula C26H23F6N3O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID152802342
Molecular FormulaC26H23F6N3O4
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Name3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
SMILESC/C=C(\C=C(/C)c1nc2cc(C(=O)NCCC(=O)O)ccc2n1Cc1cccc(C(F)(F)F)c1)OC(F)(F)F
InChIInChI=1S/C26H23F6N3O4/c1-3-19(39-26(30,31)32)11-15(2)23-34-20-13-17(24(38)33-10-9-22(36)37)7-8-21(20)35(23)14-16-5-4-6-18(12-16)25(27,28)29/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,38)(H,36,37)/b15-11+,19-3+
InChIKeySOGLBHNPXVRFFE-AHXHDLPBSA-N
XLogP6.15
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid
CID 59114873
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
2-[1-(thiophene-2-carbonylamino)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 24719184
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
3-[[4-[[2-(4-chlorophenyl)imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 11191800
3-[1-[2-(3-methoxy-4-phenylmethoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]ethenylamino]-1-methylphosphanylpropan-1-one
CID 142256757
5-[[1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carbonyl]amino]pentanoic acid
CID 119234163
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019476
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
1-[(3-methoxyphenyl)methyl]-2-(1-phenoxyethyl)-N-(2-phenylethyl)benzimidazole-5-carboxamide
CID 134127016
1-ethyl-3-methyl-2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]quinoxaline-6-carboxamide
CID 24575798

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 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) is 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is C/C=C(\C=C(/C)c1nc2cc(C(=O)NCCC(=O)O)ccc2n1Cc1cccc(C(F)(F)F)c1)OC(F)(F)F.
What is the InChIKey of 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is SOGLBHNPXVRFFE-AHXHDLPBSA-N. The full InChI is InChI=1S/C26H23F6N3O4/c1-3-19(39-26(30,31)32)11-15(2)23-34-20-13-17(24(38)33-10-9-22(36)37)7-8-21(20)35(23)14-16-5-4-6-18(12-16)25(27,28)29/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,38)(H,36,37)/b15-11+,19-3+.
What are the key properties of 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 555.48 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2E,4E)-4-(trifluoromethoxy)hexa-2,4-dien-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 152802342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).