ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H26F2N4O3S — CID 155422203

IUPACethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H26F2N4O3S/c1-3-33-23(31)21-22(30(28-27-21)16-17-4-8-19(32-2)9-5-17)34-20-10-6-18(7-11-20)29-14-12-24(25,26)13-15-29/h4-11H,3,12-16H2,1-2H3
InChIKeyKWOXSIIGDQKZEN-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.90
Rot. Bonds8

About ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422203) has the molecular formula C24H26F2N4O3S and a molecular weight of 488.56 g/mol. Its IUPAC name is ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422203
Molecular FormulaC24H26F2N4O3S
Molecular Weight488.56 g/mol
Exact Mass488.17
IUPAC Nameethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H26F2N4O3S/c1-3-33-23(31)21-22(30(28-27-21)16-17-4-8-19(32-2)9-5-17)34-20-10-6-18(7-11-20)29-14-12-24(25,26)13-15-29/h4-11H,3,12-16H2,1-2H3
InChIKeyKWOXSIIGDQKZEN-UHFFFAOYSA-N
XLogP4.90
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422203) is ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(N2CCC(F)(F)CC2)cc1.
What is the InChIKey of ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is KWOXSIIGDQKZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3S/c1-3-33-23(31)21-22(30(28-27-21)16-17-4-8-19(32-2)9-5-17)34-20-10-6-18(7-11-20)29-14-12-24(25,26)13-15-29/h4-11H,3,12-16H2,1-2H3.
What are the key properties of ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4,4-difluoropiperidin-1-yl)phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).