5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

C27H25F3N4O4 — CID 155422403

IUPAC5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCCN(Cc1c(C(=O)O)nnn1Cc1ccc(OC)cc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N4O4/c1-3-33(21-10-6-19(7-11-21)20-8-14-23(15-9-20)38-27(28,29)30)17-24-25(26(35)36)31-32-34(24)16-18-4-12-22(37-2)13-5-18/h4-15H,3,16-17H2,1-2H3,(H,35,36)
InChIKeyKCZIWZCQQYLBDE-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.63
Rot. Bonds10

About 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid

5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422403) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422403
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCCN(Cc1c(C(=O)O)nnn1Cc1ccc(OC)cc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N4O4/c1-3-33(21-10-6-19(7-11-21)20-8-14-23(15-9-20)38-27(28,29)30)17-24-25(26(35)36)31-32-34(24)16-18-4-12-22(37-2)13-5-18/h4-15H,3,16-17H2,1-2H3,(H,35,36)
InChIKeyKCZIWZCQQYLBDE-UHFFFAOYSA-N
XLogP5.63
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422024
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642733
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
5-chloro-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 13436393
5-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 102644508
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422438
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422152
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
4-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxylic acid
CID 107344309
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748

Frequently Asked Questions

What is the IUPAC name of 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422403) is 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is CCN(Cc1c(C(=O)O)nnn1Cc1ccc(OC)cc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is KCZIWZCQQYLBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-3-33(21-10-6-19(7-11-21)20-8-14-23(15-9-20)38-27(28,29)30)17-24-25(26(35)36)31-32-34(24)16-18-4-12-22(37-2)13-5-18/h4-15H,3,16-17H2,1-2H3,(H,35,36).
What are the key properties of 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 526.52 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).