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

C27H29Cl2F3N2O3 — CID 69253238

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride (PubChem CID 69253238) has the molecular formula C27H29Cl2F3N2O3 and a molecular weight of 557.44 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride
• PubChem CID: 69253238
• Molecular Formula: C27H29Cl2F3N2O3
• Molecular Weight: 557.44 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride
• SMILES: CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccn1.Cl
• InChI: InChI=1S/C27H28ClF3N2O3.ClH/c1-19(24-11-2-3-12-32-24)17-33(18-21-8-5-10-23(26(21)28)27(29,30)31)13-6-14-36-22-9-4-7-20(15-22)16-25(34)35;/h2-5,7-12,15,19H,6,13-14,16-18H2,1H3,(H,34,35);1H
• InChIKey: RIOAAWXTDURPQZ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	6.88
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-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride (CID 69253238) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride.

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

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride is CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccn1.Cl.

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

The InChIKey is RIOAAWXTDURPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3.ClH/c1-19(24-11-2-3-12-32-24)17-33(18-21-8-5-10-23(26(21)28)27(29,30)31)13-6-14-36-22-9-4-7-20(15-22)16-25(34)35;/h2-5,7-12,15,19H,6,13-14,16-18H2,1H3,(H,34,35);1H.

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride has a molecular weight of 557.44 g/mol, XLogP of 6.88, 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-(2-pyridin-2-ylpropyl)amino]propoxy]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 69253238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).