methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate

C28H25Cl2F3N4O3 — CID 66704211

IUPACmethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(CN(C)c2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)cc1C
InChIInChI=1S/C28H25Cl2F3N4O3/c1-16-12-18(8-10-20(16)27(38)39-4)14-36(3)23-11-9-19(13-17(23)2)40-15-24-26(28(31,32)33)34-35-37(24)25-21(29)6-5-7-22(25)30/h5-13H,14-15H2,1-4H3
InChIKeyYBMURXWJPXNOQB-UHFFFAOYSA-N
MW593.43 g/mol
LogP7.21
Rot. Bonds8

About methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate

methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate (PubChem CID 66704211) has the molecular formula C28H25Cl2F3N4O3 and a molecular weight of 593.43 g/mol. Its IUPAC name is methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate
PubChem CID66704211
Molecular FormulaC28H25Cl2F3N4O3
Molecular Weight593.43 g/mol
Exact Mass592.13
IUPAC Namemethyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(CN(C)c2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)cc1C
InChIInChI=1S/C28H25Cl2F3N4O3/c1-16-12-18(8-10-20(16)27(38)39-4)14-36(3)23-11-9-19(13-17(23)2)40-15-24-26(28(31,32)33)34-35-37(24)25-21(29)6-5-7-22(25)30/h5-13H,14-15H2,1-4H3
InChIKeyYBMURXWJPXNOQB-UHFFFAOYSA-N
XLogP7.21
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862820
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
4-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2,3-difluorobenzoic acid
CID 67527727
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
2-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]-4-methylbenzoic acid
CID 67528315
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
2-butoxy-4-[[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 68536383
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]benzoic acid;methane
CID 68530192
4-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]-ethyl-methyl-λ4-sulfanyl]benzoic acid
CID 66704243
1-[2-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]ethyl]indole-7-carboxylic acid
CID 67527813
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982
4-[[[6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]-2-methylbenzoic acid
CID 44515085

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate (CID 66704211) is methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate is COC(=O)c1ccc(CN(C)c2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)cc1C.
What is the InChIKey of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate?
The InChIKey is YBMURXWJPXNOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N4O3/c1-16-12-18(8-10-20(16)27(38)39-4)14-36(3)23-11-9-19(13-17(23)2)40-15-24-26(28(31,32)33)34-35-37(24)25-21(29)6-5-7-22(25)30/h5-13H,14-15H2,1-4H3.
What are the key properties of methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate?
methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate has a molecular weight of 593.43 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoate is sourced from PubChem (CID 66704211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).