ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C25H26ClF3N4O4S — CID 155422394

IUPACethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C25H26ClF3N4O4S/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-17(35-2)7-5-16)38-19-10-12-32(13-11-19)21-14-18(8-9-20(21)26)37-25(27,28)29/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKeyNGNKTVINZYENOV-UHFFFAOYSA-N
MW571.02 g/mol
LogP5.82
Rot. Bonds9

About ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422394) has the molecular formula C25H26ClF3N4O4S and a molecular weight of 571.02 g/mol. Its IUPAC name is ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422394
Molecular FormulaC25H26ClF3N4O4S
Molecular Weight571.02 g/mol
Exact Mass570.13
IUPAC Nameethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C25H26ClF3N4O4S/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-17(35-2)7-5-16)38-19-10-12-32(13-11-19)21-14-18(8-9-20(21)26)37-25(27,28)29/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKeyNGNKTVINZYENOV-UHFFFAOYSA-N
XLogP5.82
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422394) is ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1SC1CCN(c2cc(OC(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is NGNKTVINZYENOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O4S/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-17(35-2)7-5-16)38-19-10-12-32(13-11-19)21-14-18(8-9-20(21)26)37-25(27,28)29/h4-9,14,19H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 571.02 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[2-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).