2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

C22H22F3N3O3 — CID 66976594

IUPAC2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C22H22F3N3O3/c1-13-3-4-16(22(23,24)25)9-15(13)12-28-14(2)26-20-18(21(29)30)10-17(11-19(20)28)27-5-7-31-8-6-27/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,30)
InChIKeyAUYAOOZGHDGUNI-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.26
Rot. Bonds4

About 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid

2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid (PubChem CID 66976594) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
PubChem CID66976594
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)cc21
InChIInChI=1S/C22H22F3N3O3/c1-13-3-4-16(22(23,24)25)9-15(13)12-28-14(2)26-20-18(21(29)30)10-17(11-19(20)28)27-5-7-31-8-6-27/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,30)
InChIKeyAUYAOOZGHDGUNI-UHFFFAOYSA-N
XLogP4.26
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 151861205
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-methyl-1-(8-methylquinolin-4-yl)-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 134361760
4-[3-[(2,3-dichlorophenyl)methyl]-7-fluoro-2-methylbenzimidazol-5-yl]morpholine
CID 56959380
1-[(2,3-dichlorophenyl)methyl]-2-methyl-6-morpholin-4-ylbenzimidazol-4-ol
CID 66976776
4-[2-methyl-3-(naphthalen-1-ylmethyl)-7-nitrosobenzimidazol-5-yl]morpholine
CID 87277230
4-(3-benzyl-2-methyl-7-nitrobenzimidazol-5-yl)morpholine
CID 66976692
4-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70754295
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid (CID 66976594) is 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid is Cc1ccc(C(F)(F)F)cc1Cn1c(C)nc2c(C(=O)O)cc(N3CCOCC3)cc21.
What is the InChIKey of 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
The InChIKey is AUYAOOZGHDGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-3-4-16(22(23,24)25)9-15(13)12-28-14(2)26-20-18(21(29)30)10-17(11-19(20)28)27-5-7-31-8-6-27/h3-4,9-11H,5-8,12H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid?
2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid has a molecular weight of 433.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 66976594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).