2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane

C32H39ClF3NO3 — CID 142814704

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane (PubChem CID 142814704) has the molecular formula C32H39ClF3NO3 and a molecular weight of 578.12 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane
• PubChem CID: 142814704
• Molecular Formula: C32H39ClF3NO3
• Molecular Weight: 578.12 g/mol
• Exact Mass: 577.26
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane
• SMILES: CC(C)C.CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
• InChI: InChI=1S/C28H29ClF3NO3.C4H10/c1-20(22-9-3-2-4-10-22)18-33(19-23-11-6-13-25(27(23)29)28(30,31)32)14-7-15-36-24-12-5-8-21(16-24)17-26(34)35;1-4(2)3/h2-6,8-13,16,20H,7,14-15,17-19H2,1H3,(H,34,35);4H,1-3H3
• InChIKey: SIMDGXADXRMSRN-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.12
LogP ≤ 5	8.72
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 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane (CID 142814704) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane.

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

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane is CC(C)C.CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.

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

The InChIKey is SIMDGXADXRMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3NO3.C4H10/c1-20(22-9-3-2-4-10-22)18-33(19-23-11-6-13-25(27(23)29)28(30,31)32)14-7-15-36-24-12-5-8-21(16-24)17-26(34)35;1-4(2)3/h2-6,8-13,16,20H,7,14-15,17-19H2,1H3,(H,34,35);4H,1-3H3.

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

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane has a molecular weight of 578.12 g/mol, XLogP of 8.72, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2-phenylpropyl)amino]propoxy]phenyl]acetic acid;2-methylpropane is sourced from PubChem (CID 142814704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).