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

C30H30F2N4O3S — CID 155422714

IUPACethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(-c2ccc(N3CCC(F)(F)CC3)cc2)cc1
InChIInChI=1S/C30H30F2N4O3S/c1-3-39-29(37)27-28(36(34-33-27)20-21-4-12-25(38-2)13-5-21)40-26-14-8-23(9-15-26)22-6-10-24(11-7-22)35-18-16-30(31,32)17-19-35/h4-15H,3,16-20H2,1-2H3
InChIKeyVKABOSIRUPPGEO-UHFFFAOYSA-N
MW564.66 g/mol
LogP6.57
Rot. Bonds9

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

ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422714) has the molecular formula C30H30F2N4O3S and a molecular weight of 564.66 g/mol. Its IUPAC name is ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422714
Molecular FormulaC30H30F2N4O3S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Nameethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(-c2ccc(N3CCC(F)(F)CC3)cc2)cc1
InChIInChI=1S/C30H30F2N4O3S/c1-3-39-29(37)27-28(36(34-33-27)20-21-4-12-25(38-2)13-5-21)40-26-14-8-23(9-15-26)22-6-10-24(11-7-22)35-18-16-30(31,32)17-19-35/h4-15H,3,16-20H2,1-2H3
InChIKeyVKABOSIRUPPGEO-UHFFFAOYSA-N
XLogP6.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422714) is ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1Sc1ccc(-c2ccc(N3CCC(F)(F)CC3)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is VKABOSIRUPPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3S/c1-3-39-29(37)27-28(36(34-33-27)20-21-4-12-25(38-2)13-5-21)40-26-14-8-23(9-15-26)22-6-10-24(11-7-22)35-18-16-30(31,32)17-19-35/h4-15H,3,16-20H2,1-2H3.
What are the key properties of ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 564.66 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenyl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).