2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride

C26H28Cl2F3NO3S — CID 160878471

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride (PubChem CID 160878471) has the molecular formula C26H28Cl2F3NO3S and a molecular weight of 562.48 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride
• PubChem CID: 160878471
• Molecular Formula: C26H28Cl2F3NO3S
• Molecular Weight: 562.48 g/mol
• Exact Mass: 561.11
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride
• SMILES: C[C@@H](CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1cccs1.Cl
• InChI: InChI=1S/C26H27ClF3NO3S.ClH/c1-18(23-10-4-13-35-23)16-31(17-20-7-3-9-22(25(20)27)26(28,29)30)11-5-12-34-21-8-2-6-19(14-21)15-24(32)33;/h2-4,6-10,13-14,18H,5,11-12,15-17H2,1H3,(H,32,33);1H/t18-;/m0./s1
• InChIKey: JAPRRCBFIGNNDZ-FERBBOLQSA-N
• XLogP: 7.54
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride (CID 160878471) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride is C[C@@H](CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1cccs1.Cl.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The InChIKey is JAPRRCBFIGNNDZ-FERBBOLQSA-N. The full InChI is InChI=1S/C26H27ClF3NO3S.ClH/c1-18(23-10-4-13-35-23)16-31(17-20-7-3-9-22(25(20)27)26(28,29)30)11-5-12-34-21-8-2-6-19(14-21)15-24(32)33;/h2-4,6-10,13-14,18H,5,11-12,15-17H2,1H3,(H,32,33);1H/t18-;/m0./s1.

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride has a molecular weight of 562.48 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-thiophen-2-ylpropyl]amino]propoxy]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 160878471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).