methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid

C63H54F6N6O8 — CID 157141868

IUPACmethyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OCc5ccccc5)cc4)cc32)cc1C.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OCc5ccccc5)cc4)cc32)ccc1C(=O)O
InChIInChI=1S/C32H28F3N3O4.C31H26F3N3O4/c1-21-16-23(8-13-27(21)31(39)40-2)38-20-37-30-28(36-15-14-32(33,34)35)17-26(18-29(30)38)42-25-11-9-24(10-12-25)41-19-22-6-4-3-5-7-22;1-20-15-22(7-12-26(20)30(38)39)37-19-36-29-27(35-14-13-31(32,33)34)16-25(17-28(29)37)41-24-10-8-23(9-11-24)40-18-21-5-3-2-4-6-21/h3-13,16-18,20,36H,14-15,19H2,1-2H3;2-12,15-17,19,35H,13-14,18H2,1H3,(H,38,39)
InChIKeyAKGXMUNKIBTXEY-UHFFFAOYSA-N
MW1137.15 g/mol
LogP15.62
Rot. Bonds20

About methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid

methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid (PubChem CID 157141868) has the molecular formula C63H54F6N6O8 and a molecular weight of 1137.15 g/mol. Its IUPAC name is methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
PubChem CID157141868
Molecular FormulaC63H54F6N6O8
Molecular Weight1137.15 g/mol
Exact Mass1136.39
IUPAC Namemethyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OCc5ccccc5)cc4)cc32)cc1C.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OCc5ccccc5)cc4)cc32)ccc1C(=O)O
InChIInChI=1S/C32H28F3N3O4.C31H26F3N3O4/c1-21-16-23(8-13-27(21)31(39)40-2)38-20-37-30-28(36-15-14-32(33,34)35)17-26(18-29(30)38)42-25-11-9-24(10-12-25)41-19-22-6-4-3-5-7-22;1-20-15-22(7-12-26(20)30(38)39)37-19-36-29-27(35-14-13-31(32,33)34)16-25(17-28(29)37)41-24-10-8-23(9-11-24)40-18-21-5-3-2-4-6-21/h3-13,16-18,20,36H,14-15,19H2,1-2H3;2-12,15-17,19,35H,13-14,18H2,1H3,(H,38,39)
InChIKeyAKGXMUNKIBTXEY-UHFFFAOYSA-N
XLogP15.62
TPSA160.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.15
LogP ≤ 515.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic 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

methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate
CID 123625080
N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562982
1-[4-[6-(3-fluoro-2-hydroxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one;1-[4-[6-(3-fluoro-2-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]propan-1-one
CID 161412715
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
1-[4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[2-methyl-4-[6-[3-(pentafluoro-λ6-sulfanyl)phenoxy]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]ethanone
CID 161180686
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(3-chlorophenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 157455402
N-cyclopropyl-4-[6-(3-fluoro-4-methoxyphenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
CID 66562790
1-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 4525945
4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoic acid;methyl 4-[6-(5-fluoro-2-methylphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 160810981
methyl 2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-[methyl(3,3,3-trifluoropropyl)amino]benzimidazol-1-yl]benzoate
CID 163799381
methyl 4-[6-(3-methoxyphenoxy)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]-2-methylbenzoate
CID 70818254

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
The IUPAC name of methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid (CID 157141868) is methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid is COC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OCc5ccccc5)cc4)cc32)cc1C.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccc(OCc5ccccc5)cc4)cc32)ccc1C(=O)O.
What is the InChIKey of methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
The InChIKey is AKGXMUNKIBTXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O4.C31H26F3N3O4/c1-21-16-23(8-13-27(21)31(39)40-2)38-20-37-30-28(36-15-14-32(33,34)35)17-26(18-29(30)38)42-25-11-9-24(10-12-25)41-19-22-6-4-3-5-7-22;1-20-15-22(7-12-26(20)30(38)39)37-19-36-29-27(35-14-13-31(32,33)34)16-25(17-28(29)37)41-24-10-8-23(9-11-24)40-18-21-5-3-2-4-6-21/h3-13,16-18,20,36H,14-15,19H2,1-2H3;2-12,15-17,19,35H,13-14,18H2,1H3,(H,38,39).
What are the key properties of methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid?
methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid has a molecular weight of 1137.15 g/mol, XLogP of 15.62, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoate;2-methyl-4-[6-(4-phenylmethoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid is sourced from PubChem (CID 157141868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).