6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid

C37H38Cl2F3NO3 — CID 10129437

About 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid

6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid (PubChem CID 10129437) has the molecular formula C37H38Cl2F3NO3 and a molecular weight of 672.62 g/mol. Its IUPAC name is 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid
• PubChem CID: 10129437
• Molecular Formula: C37H38Cl2F3NO3
• Molecular Weight: 672.62 g/mol
• Exact Mass: 671.22
• IUPAC Name: 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid
• SMILES: O=C(O)CCCCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2Cl)c1
• InChI: InChI=1S/C37H38Cl2F3NO3/c38-34-20-8-7-18-31(34)32(28-14-4-2-5-15-28)26-43(25-29-16-10-19-33(36(29)39)37(40,41)42)22-11-23-46-30-17-9-13-27(24-30)12-3-1-6-21-35(44)45/h2,4-5,7-10,13-20,24,32H,1,3,6,11-12,21-23,25-26H2,(H,44,45)
• InChIKey: YNLWRYHGRXVVFO-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.62
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid?

The IUPAC name of 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid (CID 10129437) is 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid.

What is the SMILES notation for 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid?

The canonical SMILES for 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid is O=C(O)CCCCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2Cl)c1.

What is the InChIKey of 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid?

The InChIKey is YNLWRYHGRXVVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2F3NO3/c38-34-20-8-7-18-31(34)32(28-14-4-2-5-15-28)26-43(25-29-16-10-19-33(36(29)39)37(40,41)42)22-11-23-46-30-17-9-13-27(24-30)12-3-1-6-21-35(44)45/h2,4-5,7-10,13-20,24,32H,1,3,6,11-12,21-23,25-26H2,(H,44,45).

What are the key properties of 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid?

6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid has a molecular weight of 672.62 g/mol, XLogP of 10.30, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[[2-(2-chlorophenyl)-2-phenylethyl]-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]amino]propoxy]phenyl]hexanoic acid is sourced from PubChem (CID 10129437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).