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

C23H22ClF3N4O4S — CID 155422152

IUPAC5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H22ClF3N4O4S/c1-34-17-4-2-14(3-5-17)13-31-21(20(22(32)33)28-29-31)36-19-6-8-30(9-7-19)16-10-15(24)11-18(12-16)35-23(25,26)27/h2-5,10-12,19H,6-9,13H2,1H3,(H,32,33)
InChIKeySPQNVMOTOZFIKI-UHFFFAOYSA-N
MW542.97 g/mol
LogP5.35
Rot. Bonds8

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

5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422152) has the molecular formula C23H22ClF3N4O4S and a molecular weight of 542.97 g/mol. Its IUPAC name is 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID155422152
Molecular FormulaC23H22ClF3N4O4S
Molecular Weight542.97 g/mol
Exact Mass542.10
IUPAC Name5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCOc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H22ClF3N4O4S/c1-34-17-4-2-14(3-5-17)13-31-21(20(22(32)33)28-29-31)36-19-6-8-30(9-7-19)16-10-15(24)11-18(12-16)35-23(25,26)27/h2-5,10-12,19H,6-9,13H2,1H3,(H,32,33)
InChIKeySPQNVMOTOZFIKI-UHFFFAOYSA-N
XLogP5.35
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.97
LogP ≤ 55.35
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]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422152) is 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(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]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is SPQNVMOTOZFIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4S/c1-34-17-4-2-14(3-5-17)13-31-21(20(22(32)33)28-29-31)36-19-6-8-30(9-7-19)16-10-15(24)11-18(12-16)35-23(25,26)27/h2-5,10-12,19H,6-9,13H2,1H3,(H,32,33).
What are the key properties of 5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?
5-[1-[3-chloro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 542.97 g/mol, XLogP of 5.35, 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]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).