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

C23H22ClF3N4O5 — CID 155422093

IUPAC5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2OC2CCN(c3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H22ClF3N4O5/c1-34-17-4-2-14(3-5-17)13-31-21(20(22(32)33)28-29-31)35-18-6-8-30(9-7-18)16-10-15(24)11-19(12-16)36-23(25,26)27/h2-5,10-12,18H,6-9,13H2,1H3,(H,32,33)
InChIKeyGJMFOMZYKPGFBO-UHFFFAOYSA-N
MW526.90 g/mol
LogP4.63
Rot. Bonds8

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

5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422093) has the molecular formula C23H22ClF3N4O5 and a molecular weight of 526.90 g/mol. Its IUPAC name is 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422093
Molecular FormulaC23H22ClF3N4O5
Molecular Weight526.90 g/mol
Exact Mass526.12
IUPAC Name5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2OC2CCN(c3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H22ClF3N4O5/c1-34-17-4-2-14(3-5-17)13-31-21(20(22(32)33)28-29-31)35-18-6-8-30(9-7-18)16-10-15(24)11-19(12-16)36-23(25,26)27/h2-5,10-12,18H,6-9,13H2,1H3,(H,32,33)
InChIKeyGJMFOMZYKPGFBO-UHFFFAOYSA-N
XLogP4.63
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422093) is 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2OC2CCN(c3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is GJMFOMZYKPGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O5/c1-34-17-4-2-14(3-5-17)13-31-21(20(22(32)33)28-29-31)35-18-6-8-30(9-7-18)16-10-15(24)11-19(12-16)36-23(25,26)27/h2-5,10-12,18H,6-9,13H2,1H3,(H,32,33).
What are the key properties of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 526.90 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).