3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid

C37H32F3N3O4S — CID 123184806

About 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 123184806) has the molecular formula C37H32F3N3O4S and a molecular weight of 671.74 g/mol. Its IUPAC name is 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 123184806
• Molecular Formula: C37H32F3N3O4S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.21
• IUPAC Name: 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(CNc2ccc(Oc3ccccc3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C37H32F3N3O4S/c38-37(39,40)29-9-5-7-26(19-29)23-43-36(46)28-14-16-41-34(20-28)32-21-31(47-30-10-2-1-3-11-30)12-13-33(32)42-22-25-6-4-8-27(18-25)24-48-17-15-35(44)45/h1-14,16,18-21,42H,15,17,22-24H2,(H,43,46)(H,44,45)
• InChIKey: BSFUNORZONCEQL-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid (CID 123184806) is 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(CNc2ccc(Oc3ccccc3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is BSFUNORZONCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N3O4S/c38-37(39,40)29-9-5-7-26(19-29)23-43-36(46)28-14-16-41-34(20-28)32-21-31(47-30-10-2-1-3-11-30)12-13-33(32)42-22-25-6-4-8-27(18-25)24-48-17-15-35(44)45/h1-14,16,18-21,42H,15,17,22-24H2,(H,43,46)(H,44,45).

What are the key properties of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 671.74 g/mol, XLogP of 8.81, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 123184806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).