3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

C26H29ClF3N3O4 — CID 162610441

IUPAC3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)c(Cl)cc32)CC(C)(C)O1
InChIInChI=1S/C26H29ClF3N3O4/c1-24(2)13-17(14-25(3,4)37-24)33-21-12-19(27)15(5-10-22(34)35)11-20(21)32-23(33)31-16-6-8-18(9-7-16)36-26(28,29)30/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyJLJQGOBAWUHKCO-UHFFFAOYSA-N
MW539.98 g/mol
LogP7.26
Rot. Bonds7

About 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid

3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (PubChem CID 162610441) has the molecular formula C26H29ClF3N3O4 and a molecular weight of 539.98 g/mol. Its IUPAC name is 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
PubChem CID162610441
Molecular FormulaC26H29ClF3N3O4
Molecular Weight539.98 g/mol
Exact Mass539.18
IUPAC Name3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid
SMILESCC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)c(Cl)cc32)CC(C)(C)O1
InChIInChI=1S/C26H29ClF3N3O4/c1-24(2)13-17(14-25(3,4)37-24)33-21-12-19(27)15(5-10-22(34)35)11-20(21)32-23(33)31-16-6-8-18(9-7-16)36-26(28,29)30/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H,31,32)(H,34,35)
InChIKeyJLJQGOBAWUHKCO-UHFFFAOYSA-N
XLogP7.26
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bay1436032
CID 118310260
(�) 3-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310293
US10919862, Example 2-5
CID 126481776
(�) 3-(2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310258
3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310291
Methyl 3-(2-((4-(trifluoromethoxy)phenyl)amino)-1-((1S,5S)-3,3,5-trimethylcyclohexyl)-1H-benzo[d]imidazol-5-yl)propanoate
CID 118310303
3-{4-fluoro-2-[(4-isopropoxyphenyl)amino]-1-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazol-5-yl}propanoic acid
CID 118310337
methyl 3-[6-methyl-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310363
(�) methyl 3-(6-methyl-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoate
CID 118310365
2-[2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]acetic acid
CID 118310381
US10442772, Example 2-230-2
CID 118310504
US10442772, Example 2-225-2
CID 118310539

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid (CID 162610441) is 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is CC1(C)CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)c(Cl)cc32)CC(C)(C)O1.
What is the InChIKey of 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
The InChIKey is JLJQGOBAWUHKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O4/c1-24(2)13-17(14-25(3,4)37-24)33-21-12-19(27)15(5-10-22(34)35)11-20(21)32-23(33)31-16-6-8-18(9-7-16)36-26(28,29)30/h6-9,11-12,17H,5,10,13-14H2,1-4H3,(H,31,32)(H,34,35).
What are the key properties of 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid?
3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid has a molecular weight of 539.98 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-1-(2,2,6,6-tetramethyloxan-4-yl)-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 162610441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).