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

C28H26ClF3N4O4 — CID 155422024

IUPACethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1CN(Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClF3N4O4/c1-3-39-27(37)26-25(36(34-33-26)17-20-4-12-23(38-2)13-5-20)18-35(22-10-8-21(29)9-11-22)16-19-6-14-24(15-7-19)40-28(30,31)32/h4-15H,3,16-18H2,1-2H3
InChIKeyCJHOOZALEURGPG-UHFFFAOYSA-N
MW574.99 g/mol
LogP6.27
Rot. Bonds11

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

ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422024) has the molecular formula C28H26ClF3N4O4 and a molecular weight of 574.99 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422024
Molecular FormulaC28H26ClF3N4O4
Molecular Weight574.99 g/mol
Exact Mass574.16
IUPAC Nameethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1CN(Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H26ClF3N4O4/c1-3-39-27(37)26-25(36(34-33-26)17-20-4-12-23(38-2)13-5-20)18-35(22-10-8-21(29)9-11-22)16-19-6-14-24(15-7-19)40-28(30,31)32/h4-15H,3,16-18H2,1-2H3
InChIKeyCJHOOZALEURGPG-UHFFFAOYSA-N
XLogP6.27
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate with MolForge

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Related Compounds

5-[[N-ethyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 155422403
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]triazole-4-carboxylic acid
CID 155422135
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
ethyl 1-[(4-methoxyphenyl)methyl]-5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]methoxy]triazole-4-carboxylate
CID 155422748
ethyl 5-[4-[4-chloro-3-(trifluoromethoxy)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422438
3-[N-[(4-chlorophenyl)methyl]-4-methoxyanilino]propanamide
CID 24561175
ethyl 5-[4-[2-chloro-5-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422229
ethyl 5-(chloromethyl)-1-[(3-methoxyphenyl)methyl]triazole-4-carboxylate
CID 103109114
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422460

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422024) is ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1CN(Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is CJHOOZALEURGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4/c1-3-39-27(37)26-25(36(34-33-26)17-20-4-12-23(38-2)13-5-20)18-35(22-10-8-21(29)9-11-22)16-19-6-14-24(15-7-19)40-28(30,31)32/h4-15H,3,16-18H2,1-2H3.
What are the key properties of ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 574.99 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]methyl]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).