ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H26Cl2N4O4 — CID 155422721

IUPACethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H26Cl2N4O4/c1-3-33-24(31)22-23(30(28-27-22)15-16-4-7-18(32-2)8-5-16)34-19-10-12-29(13-11-19)17-6-9-20(25)21(26)14-17/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKeyNLSUHLGVSFBKRT-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.87
Rot. Bonds8

About ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422721) has the molecular formula C24H26Cl2N4O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422721
Molecular FormulaC24H26Cl2N4O4
Molecular Weight505.40 g/mol
Exact Mass504.13
IUPAC Nameethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H26Cl2N4O4/c1-3-33-24(31)22-23(30(28-27-22)15-16-4-7-18(32-2)8-5-16)34-19-10-12-29(13-11-19)17-6-9-20(25)21(26)14-17/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKeyNLSUHLGVSFBKRT-UHFFFAOYSA-N
XLogP4.87
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422721) is ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is NLSUHLGVSFBKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4/c1-3-33-24(31)22-23(30(28-27-22)15-16-4-7-18(32-2)8-5-16)34-19-10-12-29(13-11-19)17-6-9-20(25)21(26)14-17/h4-9,14,19H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 505.40 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(3,4-dichlorophenyl)piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).