1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

C23H21F6N3O3 — CID 151861205

IUPAC1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCc1ccc(Cn2c(C(F)(F)F)nc3c(C(=O)O)cc(N4CCOCC4)cc32)c(C)c1C(F)(F)F
InChIInChI=1S/C23H21F6N3O3/c1-12-3-4-14(13(2)18(12)22(24,25)26)11-32-17-10-15(31-5-7-35-8-6-31)9-16(20(33)34)19(17)30-21(32)23(27,28)29/h3-4,9-10H,5-8,11H2,1-2H3,(H,33,34)
InChIKeySKTHTTBPIDZCEK-UHFFFAOYSA-N
MW501.43 g/mol
LogP5.27
Rot. Bonds4

About 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (PubChem CID 151861205) has the molecular formula C23H21F6N3O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
PubChem CID151861205
Molecular FormulaC23H21F6N3O3
Molecular Weight501.43 g/mol
Exact Mass501.15
IUPAC Name1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCc1ccc(Cn2c(C(F)(F)F)nc3c(C(=O)O)cc(N4CCOCC4)cc32)c(C)c1C(F)(F)F
InChIInChI=1S/C23H21F6N3O3/c1-12-3-4-14(13(2)18(12)22(24,25)26)11-32-17-10-15(31-5-7-35-8-6-31)9-16(20(33)34)19(17)30-21(32)23(27,28)29/h3-4,9-10H,5-8,11H2,1-2H3,(H,33,34)
InChIKeySKTHTTBPIDZCEK-UHFFFAOYSA-N
XLogP5.27
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 66976594
4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
CID 86687845
1-[2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]ethanone
CID 67101968
dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 161464932
4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
CID 56960542
2,3-dimethyl-5-morpholin-4-ylbenzoic acid
CID 79694761
methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
CID 66976872
[2-(difluoromethyl)-1-[[3-(fluoromethyl)-2-methylphenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 90278362
[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 71599547
2-methyl-1-(8-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134361760
4-[2-methyl-3-(naphthalen-1-ylmethyl)-7-nitrosobenzimidazol-5-yl]morpholine
CID 87277230
2-ethyl-1-(8-fluoroquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134362182

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (CID 151861205) is 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is Cc1ccc(Cn2c(C(F)(F)F)nc3c(C(=O)O)cc(N4CCOCC4)cc32)c(C)c1C(F)(F)F.
What is the InChIKey of 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The InChIKey is SKTHTTBPIDZCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O3/c1-12-3-4-14(13(2)18(12)22(24,25)26)11-32-17-10-15(31-5-7-35-8-6-31)9-16(20(33)34)19(17)30-21(32)23(27,28)29/h3-4,9-10H,5-8,11H2,1-2H3,(H,33,34).
What are the key properties of 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid has a molecular weight of 501.43 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 151861205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).