ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate

C25H27F3N4O3S — CID 155422141

IUPACethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-3-35-24(33)22-23(32(30-29-22)16-17-4-10-20(34-2)11-5-17)36-21-12-14-31(15-13-21)19-8-6-18(7-9-19)25(26,27)28/h4-11,21H,3,12-16H2,1-2H3
InChIKeyWQQJQYMRFQLJSC-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.29
Rot. Bonds8

About ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate (PubChem CID 155422141) has the molecular formula C25H27F3N4O3S and a molecular weight of 520.58 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate
PubChem CID155422141
Molecular FormulaC25H27F3N4O3S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H27F3N4O3S/c1-3-35-24(33)22-23(32(30-29-22)16-17-4-10-20(34-2)11-5-17)36-21-12-14-31(15-13-21)19-8-6-18(7-9-19)25(26,27)28/h4-11,21H,3,12-16H2,1-2H3
InChIKeyWQQJQYMRFQLJSC-UHFFFAOYSA-N
XLogP5.29
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-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 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate (CID 155422141) is ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate?
The InChIKey is WQQJQYMRFQLJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3S/c1-3-35-24(33)22-23(32(30-29-22)16-17-4-10-20(34-2)11-5-17)36-21-12-14-31(15-13-21)19-8-6-18(7-9-19)25(26,27)28/h4-11,21H,3,12-16H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]sulfanyltriazole-4-carboxylate is sourced from PubChem (CID 155422141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).