ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C25H26ClF3N4O5 — CID 155422095

IUPACethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2cc(Cl)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C25H26ClF3N4O5/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-19(35-2)7-5-16)37-20-8-10-32(11-9-20)18-12-17(26)13-21(14-18)38-25(27,28)29/h4-7,12-14,20H,3,8-11,15H2,1-2H3
InChIKeySAQFXARDERKYSO-UHFFFAOYSA-N
MW554.95 g/mol
LogP5.11
Rot. Bonds9

About ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 155422095) has the molecular formula C25H26ClF3N4O5 and a molecular weight of 554.95 g/mol. Its IUPAC name is ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID155422095
Molecular FormulaC25H26ClF3N4O5
Molecular Weight554.95 g/mol
Exact Mass554.15
IUPAC Nameethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2cc(Cl)cc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C25H26ClF3N4O5/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-19(35-2)7-5-16)37-20-8-10-32(11-9-20)18-12-17(26)13-21(14-18)38-25(27,28)29/h4-7,12-14,20H,3,8-11,15H2,1-2H3
InChIKeySAQFXARDERKYSO-UHFFFAOYSA-N
XLogP5.11
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 155422095) is ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1OC1CCN(c2cc(Cl)cc(OC(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is SAQFXARDERKYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O5/c1-3-36-24(34)22-23(33(31-30-22)15-16-4-6-19(35-2)7-5-16)37-20-8-10-32(11-9-20)18-12-17(26)13-21(14-18)38-25(27,28)29/h4-7,12-14,20H,3,8-11,15H2,1-2H3.
What are the key properties of ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 554.95 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155422095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).