2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride

C23H22ClF6N3O4 — CID 87241306

About 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride

2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride (PubChem CID 87241306) has the molecular formula C23H22ClF6N3O4 and a molecular weight of 553.89 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride
• PubChem CID: 87241306
• Molecular Formula: C23H22ClF6N3O4
• Molecular Weight: 553.89 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride
• SMILES: CCC(Oc1ccc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)c(C(F)(F)F)c1)C(=O)O.Cl
• InChI: InChI=1S/C23H21F6N3O4.ClH/c1-5-17(20(33)34)35-12-6-7-13(14(10-12)23(27,28)29)19-30-31-21(32(19)4)22(2,3)36-18-15(25)8-11(24)9-16(18)26;/h6-10,17H,5H2,1-4H3,(H,33,34);1H
• InChIKey: RPJOVIWUQYNIGE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride?

The IUPAC name of 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride (CID 87241306) is 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride.

What is the SMILES notation for 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride?

The canonical SMILES for 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride is CCC(Oc1ccc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)c(C(F)(F)F)c1)C(=O)O.Cl.

What is the InChIKey of 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride?

The InChIKey is RPJOVIWUQYNIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3O4.ClH/c1-5-17(20(33)34)35-12-6-7-13(14(10-12)23(27,28)29)19-30-31-21(32(19)4)22(2,3)36-18-15(25)8-11(24)9-16(18)26;/h6-10,17H,5H2,1-4H3,(H,33,34);1H.

What are the key properties of 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride?

2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride has a molecular weight of 553.89 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]butanoic acid;hydrochloride is sourced from PubChem (CID 87241306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).