2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid

C32H26F7N3O5S — CID 168943248

About 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid

2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid (PubChem CID 168943248) has the molecular formula C32H26F7N3O5S and a molecular weight of 697.63 g/mol. Its IUPAC name is 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid
• PubChem CID: 168943248
• Molecular Formula: C32H26F7N3O5S
• Molecular Weight: 697.63 g/mol
• Exact Mass: 697.15
• IUPAC Name: 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc(N2CCCC(CC(=O)O)C2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C32H26F7N3O5S/c1-47-24-9-6-19(42-10-2-3-16(15-42)11-26(43)44)14-21(24)29(45)41-27-20-7-4-17(31(34,35)36)12-25(20)48-28(27)30(46)40-18-5-8-23(33)22(13-18)32(37,38)39/h4-9,12-14,16H,2-3,10-11,15H2,1H3,(H,40,46)(H,41,45)(H,43,44)
• InChIKey: VSYVEQXUVPSGPX-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.63
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid (CID 168943248) is 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid is COc1ccc(N2CCCC(CC(=O)O)C2)cc1C(=O)Nc1c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc2cc(C(F)(F)F)ccc12.

What is the InChIKey of 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid?

The InChIKey is VSYVEQXUVPSGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F7N3O5S/c1-47-24-9-6-19(42-10-2-3-16(15-42)11-26(43)44)14-21(24)29(45)41-27-20-7-4-17(31(34,35)36)12-25(20)48-28(27)30(46)40-18-5-8-23(33)22(13-18)32(37,38)39/h4-9,12-14,16H,2-3,10-11,15H2,1H3,(H,40,46)(H,41,45)(H,43,44).

What are the key properties of 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid?

2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid has a molecular weight of 697.63 g/mol, XLogP of 8.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 168943248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).