3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid

C40H35F3N4O4S — CID 123908002

About 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid

3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid (PubChem CID 123908002) has the molecular formula C40H35F3N4O4S and a molecular weight of 724.81 g/mol. Its IUPAC name is 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
• PubChem CID: 123908002
• Molecular Formula: C40H35F3N4O4S
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.23
• IUPAC Name: 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
• SMILES: O=C(O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)N(Cc4ccccc4)C(F)(F)F)ccn3)c2)c1
• InChI: InChI=1S/C40H35F3N4O4S/c41-40(42,43)47(25-27-9-3-1-4-10-27)38(49)30-17-18-44-36(23-30)34-24-32(46-19-5-2-6-20-46)15-16-35(34)45-37(48)29-12-7-11-28(21-29)26-52-33-14-8-13-31(22-33)39(50)51/h1,3-4,7-18,21-24H,2,5-6,19-20,25-26H2,(H,45,48)(H,50,51)
• InChIKey: GLJFPARGUSNRHB-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?

The IUPAC name of 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid (CID 123908002) is 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?

The canonical SMILES for 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid is O=C(O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)N(Cc4ccccc4)C(F)(F)F)ccn3)c2)c1.

What is the InChIKey of 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?

The InChIKey is GLJFPARGUSNRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N4O4S/c41-40(42,43)47(25-27-9-3-1-4-10-27)38(49)30-17-18-44-36(23-30)34-24-32(46-19-5-2-6-20-46)15-16-35(34)45-37(48)29-12-7-11-28(21-29)26-52-33-14-8-13-31(22-33)39(50)51/h1,3-4,7-18,21-24H,2,5-6,19-20,25-26H2,(H,45,48)(H,50,51).

What are the key properties of 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid?

3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid has a molecular weight of 724.81 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 123908002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).