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

C31H24F7N3O5S — CID 168943401

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

1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid (PubChem CID 168943401) has the molecular formula C31H24F7N3O5S and a molecular weight of 683.60 g/mol. Its IUPAC name is 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid
• PubChem CID: 168943401
• Molecular Formula: C31H24F7N3O5S
• Molecular Weight: 683.60 g/mol
• Exact Mass: 683.13
• IUPAC Name: 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc(N2CCCC(C(=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/C31H24F7N3O5S/c1-46-23-9-6-18(41-10-2-3-15(14-41)29(44)45)13-20(23)27(42)40-25-19-7-4-16(30(33,34)35)11-24(19)47-26(25)28(43)39-17-5-8-22(32)21(12-17)31(36,37)38/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,39,43)(H,40,42)(H,44,45)
• InChIKey: DJDFSDWOULKPCU-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.60
LogP ≤ 5	7.89
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 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid (CID 168943401) is 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid is COc1ccc(N2CCCC(C(=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 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid?

The InChIKey is DJDFSDWOULKPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F7N3O5S/c1-46-23-9-6-18(41-10-2-3-15(14-41)29(44)45)13-20(23)27(42)40-25-19-7-4-16(30(33,34)35)11-24(19)47-26(25)28(43)39-17-5-8-22(32)21(12-17)31(36,37)38/h4-9,11-13,15H,2-3,10,14H2,1H3,(H,39,43)(H,40,42)(H,44,45).

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

1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid has a molecular weight of 683.60 g/mol, XLogP of 7.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-6-(trifluoromethyl)-1-benzothiophen-3-yl]carbamoyl]-4-methoxyphenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 168943401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).