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

C23H22ClF3N4O4S — CID 155422758

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

5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 155422758) has the molecular formula C23H22ClF3N4O4S and a molecular weight of 542.97 g/mol. Its IUPAC name is 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
• PubChem CID: 155422758
• Molecular Formula: C23H22ClF3N4O4S
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.10
• IUPAC Name: 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
• SMILES: COc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3ccc(OC(F)(F)F)c(Cl)c3)CC2)cc1
• InChI: InChI=1S/C23H22ClF3N4O4S/c1-34-16-5-2-14(3-6-16)13-31-21(20(22(32)33)28-29-31)36-17-8-10-30(11-9-17)15-4-7-19(18(24)12-15)35-23(25,26)27/h2-7,12,17H,8-11,13H2,1H3,(H,32,33)
• InChIKey: WSKWVQNTLDXJTK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

The IUPAC name of 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid (CID 155422758) is 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

The canonical SMILES for 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is COc1ccc(Cn2nnc(C(=O)O)c2SC2CCN(c3ccc(OC(F)(F)F)c(Cl)c3)CC2)cc1.

What is the InChIKey of 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

The InChIKey is WSKWVQNTLDXJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4S/c1-34-16-5-2-14(3-6-16)13-31-21(20(22(32)33)28-29-31)36-17-8-10-30(11-9-17)15-4-7-19(18(24)12-15)35-23(25,26)27/h2-7,12,17H,8-11,13H2,1H3,(H,32,33).

What are the key properties of 5-[1-[3-chloro-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid?

5-[1-[3-chloro-4-(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-4-(trifluoromethoxy)phenyl]piperidin-4-yl]sulfanyl-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 155422758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).