2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride

C33H32Cl2F3NO4 — CID 158702690

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride (PubChem CID 158702690) has the molecular formula C33H32Cl2F3NO4 and a molecular weight of 634.52 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride
• PubChem CID: 158702690
• Molecular Formula: C33H32Cl2F3NO4
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.17
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride
• SMILES: Cl.O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C[C@H](Oc2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C33H31ClF3NO4.ClH/c34-32-26(13-8-17-29(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-30(25-11-3-1-4-12-25)42-27-14-5-2-6-15-27;/h1-8,10-17,20,30H,9,18-19,21-23H2,(H,39,40);1H/t30-;/m0./s1
• InChIKey: GTONNJPOSLDDKW-CZCBIWLKSA-N
• XLogP: 8.50
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	8.50
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-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride (CID 158702690) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride.

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

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride is Cl.O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C[C@H](Oc2ccccc2)c2ccccc2)c1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride?

The InChIKey is GTONNJPOSLDDKW-CZCBIWLKSA-N. The full InChI is InChI=1S/C33H31ClF3NO4.ClH/c34-32-26(13-8-17-29(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-30(25-11-3-1-4-12-25)42-27-14-5-2-6-15-27;/h1-8,10-17,20,30H,9,18-19,21-23H2,(H,39,40);1H/t30-;/m0./s1.

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride has a molecular weight of 634.52 g/mol, XLogP of 8.50, 14 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-[(2R)-2-phenoxy-2-phenylethyl]amino]propoxy]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 158702690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).