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

C27H23Cl2F3N4O3 — CID 24862741

IUPAC4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O
InChIInChI=1S/C27H23Cl2F3N4O3/c1-15-11-17(7-9-19(15)26(37)38)13-35(3)22-10-8-18(12-16(22)2)39-14-23-25(27(30,31)32)33-34-36(23)24-20(28)5-4-6-21(24)29/h4-12H,13-14H2,1-3H3,(H,37,38)
InChIKeyPOPANIGZHUWMKL-UHFFFAOYSA-N
MW579.41 g/mol
LogP7.12
Rot. Bonds8

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

4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid (PubChem CID 24862741) has the molecular formula C27H23Cl2F3N4O3 and a molecular weight of 579.41 g/mol. Its IUPAC name is 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
PubChem CID24862741
Molecular FormulaC27H23Cl2F3N4O3
Molecular Weight579.41 g/mol
Exact Mass578.11
IUPAC Name4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O
InChIInChI=1S/C27H23Cl2F3N4O3/c1-15-11-17(7-9-19(15)26(37)38)13-35(3)22-10-8-18(12-16(22)2)39-14-23-25(27(30,31)32)33-34-36(23)24-20(28)5-4-6-21(24)29/h4-12H,13-14H2,1-3H3,(H,37,38)
InChIKeyPOPANIGZHUWMKL-UHFFFAOYSA-N
XLogP7.12
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.41
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 57652736
US10183917, Example 27
CID 122491793
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
3-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-5-(trifluoromethyl)benzoic acid
CID 24779938
5-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-2-fluorobenzoic acid
CID 24779940
3-[[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]-4-fluorobenzoic acid
CID 24780079
3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 24862821
3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862824
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-1-isopropyl-1H-indazole-3-carboxylic Acid
CID 24862901
4-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240293
3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoic acid
CID 59240501

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid (CID 24862741) is 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(C(F)(F)F)nnn3-c3c(Cl)cccc3Cl)cc2C)ccc1C(=O)O.
What is the InChIKey of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
The InChIKey is POPANIGZHUWMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O3/c1-15-11-17(7-9-19(15)26(37)38)13-35(3)22-10-8-18(12-16(22)2)39-14-23-25(27(30,31)32)33-34-36(23)24-20(28)5-4-6-21(24)29/h4-12H,13-14H2,1-3H3,(H,37,38).
What are the key properties of 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid has a molecular weight of 579.41 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 24862741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).