2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid

C34H28F3NO2S2 — CID 142450931

About 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid

2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid (PubChem CID 142450931) has the molecular formula C34H28F3NO2S2 and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
• PubChem CID: 142450931
• Molecular Formula: C34H28F3NO2S2
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid
• SMILES: Cc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCC(=O)O)c2)cc1)Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C34H28F3NO2S2/c1-23-12-15-27-7-2-3-11-31(27)33(23)42-38(21-25-6-4-9-29(18-25)34(35,36)37)20-24-13-16-26(17-14-24)28-8-5-10-30(19-28)41-22-32(39)40/h2-19H,20-22H2,1H3,(H,39,40)
• InChIKey: GOCTYUXDLJUUSQ-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?

The IUPAC name of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid (CID 142450931) is 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid.

What is the SMILES notation for 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?

The canonical SMILES for 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid is Cc1ccc2ccccc2c1SN(Cc1ccc(-c2cccc(SCC(=O)O)c2)cc1)Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?

The InChIKey is GOCTYUXDLJUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO2S2/c1-23-12-15-27-7-2-3-11-31(27)33(23)42-38(21-25-6-4-9-29(18-25)34(35,36)37)20-24-13-16-26(17-14-24)28-8-5-10-30(19-28)41-22-32(39)40/h2-19H,20-22H2,1H3,(H,39,40).

What are the key properties of 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid?

2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid has a molecular weight of 603.73 g/mol, XLogP of 9.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(2-methylnaphthalen-1-yl)sulfanyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 142450931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).