2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride

C34H35Cl2F4N3O4S2 — CID 24852873

About 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride

2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride (PubChem CID 24852873) has the molecular formula C34H35Cl2F4N3O4S2 and a molecular weight of 760.70 g/mol. Its IUPAC name is 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride
• PubChem CID: 24852873
• Molecular Formula: C34H35Cl2F4N3O4S2
• Molecular Weight: 760.70 g/mol
• Exact Mass: 759.14
• IUPAC Name: 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride
• SMILES: CC(C)(Sc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc4c(c3)CCO4)CC2)cc1F)C(=O)O.Cl.Cl
• InChI: InChI=1S/C34H33F4N3O4S2.2ClH/c1-33(2,32(42)43)47-29-10-8-25(18-26(29)35)45-20-30-27(39-31(46-30)21-3-5-23(6-4-21)34(36,37)38)19-40-12-14-41(15-13-40)24-7-9-28-22(17-24)11-16-44-28;;/h3-10,17-18H,11-16,19-20H2,1-2H3,(H,42,43);2*1H
• InChIKey: HTSLOWLYHBDADN-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.70
LogP ≤ 5	8.60
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 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

The IUPAC name of 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride (CID 24852873) is 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride.

What is the SMILES notation for 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

The canonical SMILES for 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride is CC(C)(Sc1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc4c(c3)CCO4)CC2)cc1F)C(=O)O.Cl.Cl.

What is the InChIKey of 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

The InChIKey is HTSLOWLYHBDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N3O4S2.2ClH/c1-33(2,32(42)43)47-29-10-8-25(18-26(29)35)45-20-30-27(39-31(46-30)21-3-5-23(6-4-21)34(36,37)38)19-40-12-14-41(15-13-40)24-7-9-28-22(17-24)11-16-44-28;;/h3-10,17-18H,11-16,19-20H2,1-2H3,(H,42,43);2*1H.

What are the key properties of 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride?

2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride has a molecular weight of 760.70 g/mol, XLogP of 8.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]sulfanyl-2-methylpropanoic acid;dihydrochloride is sourced from PubChem (CID 24852873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).