dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate

C25H28Cl2F3N3O3 — CID 161464932

IUPACdichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCOCC2)cc2c1nc(C)n2Cc1cccc(C(F)(F)F)c1C.ClCCl
InChIInChI=1S/C24H26F3N3O3.CH2Cl2/c1-4-33-23(31)19-12-18(29-8-10-32-11-9-29)13-21-22(19)28-16(3)30(21)14-17-6-5-7-20(15(17)2)24(25,26)27;2-1-3/h5-7,12-13H,4,8-11,14H2,1-3H3;1H2
InChIKeyWCHKSAGIKZSFJB-UHFFFAOYSA-N
MW546.42 g/mol
LogP6.16
Rot. Bonds5

About dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate

dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate (PubChem CID 161464932) has the molecular formula C25H28Cl2F3N3O3 and a molecular weight of 546.42 g/mol. Its IUPAC name is dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namedichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate
PubChem CID161464932
Molecular FormulaC25H28Cl2F3N3O3
Molecular Weight546.42 g/mol
Exact Mass545.15
IUPAC Namedichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCOCC2)cc2c1nc(C)n2Cc1cccc(C(F)(F)F)c1C.ClCCl
InChIInChI=1S/C24H26F3N3O3.CH2Cl2/c1-4-33-23(31)19-12-18(29-8-10-32-11-9-29)13-21-22(19)28-16(3)30(21)14-17-6-5-7-20(15(17)2)24(25,26)27;2-1-3/h5-7,12-13H,4,8-11,14H2,1-3H3;1H2
InChIKeyWCHKSAGIKZSFJB-UHFFFAOYSA-N
XLogP6.16
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazol-4-yl]ethanone
CID 67101968
4-[7-bromo-2-methyl-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]morpholine
CID 56960542
2-methyl-1-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
CID 66976594
1-[[2,4-dimethyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 151861205
methyl 2-(difluoromethyl)-6-morpholin-4-yl-1-(naphthalen-1-ylmethyl)benzimidazole-4-carboxylate
CID 66976872
4-[7-bromo-3-[(3-chloro-2-methylphenyl)methyl]-2-(trifluoromethyl)benzimidazol-5-yl]morpholine
CID 86687845
4-[2-methyl-3-(naphthalen-1-ylmethyl)-7-nitrosobenzimidazol-5-yl]morpholine
CID 87277230
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
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848
ethyl 2-methyl-4-morpholin-4-yl-6-(trifluoromethyl)benzoate
CID 86699744
[1-[(3-chloro-2-methylphenyl)methyl]-2-(difluoromethyl)-6-morpholin-4-ylbenzimidazol-4-yl]boronic acid
CID 71599547

Frequently Asked Questions

What is the IUPAC name of dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate?
The IUPAC name of dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate (CID 161464932) is dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate.
What is the SMILES notation for dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate?
The canonical SMILES for dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate is CCOC(=O)c1cc(N2CCOCC2)cc2c1nc(C)n2Cc1cccc(C(F)(F)F)c1C.ClCCl.
What is the InChIKey of dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate?
The InChIKey is WCHKSAGIKZSFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3.CH2Cl2/c1-4-33-23(31)19-12-18(29-8-10-32-11-9-29)13-21-22(19)28-16(3)30(21)14-17-6-5-7-20(15(17)2)24(25,26)27;2-1-3/h5-7,12-13H,4,8-11,14H2,1-3H3;1H2.
What are the key properties of dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate?
dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate has a molecular weight of 546.42 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;ethyl 2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylate is sourced from PubChem (CID 161464932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).