ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H28ClN5O3 — CID 155422460

IUPACethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1NC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClN5O3/c1-3-33-24(31)22-23(30(28-27-22)16-17-4-10-21(32-2)11-5-17)26-19-12-14-29(15-13-19)20-8-6-18(25)7-9-20/h4-11,19,26H,3,12-16H2,1-2H3
InChIKeyYQOLTQLHILTROX-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.25
Rot. Bonds8

About ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422460) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422460
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Nameethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1NC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClN5O3/c1-3-33-24(31)22-23(30(28-27-22)16-17-4-10-21(32-2)11-5-17)26-19-12-14-29(15-13-19)20-8-6-18(25)7-9-20/h4-11,19,26H,3,12-16H2,1-2H3
InChIKeyYQOLTQLHILTROX-UHFFFAOYSA-N
XLogP4.25
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422460) is ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1NC1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is YQOLTQLHILTROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-3-33-24(31)22-23(30(28-27-22)16-17-4-10-21(32-2)11-5-17)26-19-12-14-29(15-13-19)20-8-6-18(25)7-9-20/h4-11,19,26H,3,12-16H2,1-2H3.
What are the key properties of ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 469.97 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(4-chlorophenyl)piperidin-4-yl]amino]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).