2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid

C37H40ClF3N2O3 — CID 69252489

IUPAC2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid
SMILESCC(C)(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C37H40ClF3N2O3/c1-35(2,34(44)45)42-22-21-27-13-10-19-31(25-27)46-24-12-23-43(26-28-14-11-20-32(33(28)38)37(39,40)41)36(3,29-15-6-4-7-16-29)30-17-8-5-9-18-30/h4-11,13-20,25,42H,12,21-24,26H2,1-3H3,(H,44,45)
InChIKeyMPFDYFYYBYBCHH-UHFFFAOYSA-N
MW653.18 g/mol
LogP8.59
Rot. Bonds15

About 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid

2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid (PubChem CID 69252489) has the molecular formula C37H40ClF3N2O3 and a molecular weight of 653.18 g/mol. Its IUPAC name is 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid
PubChem CID69252489
Molecular FormulaC37H40ClF3N2O3
Molecular Weight653.18 g/mol
Exact Mass652.27
IUPAC Name2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid
SMILESCC(C)(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C37H40ClF3N2O3/c1-35(2,34(44)45)42-22-21-27-13-10-19-31(25-27)46-24-12-23-43(26-28-14-11-20-32(33(28)38)37(39,40)41)36(3,29-15-6-4-7-16-29)30-17-8-5-9-18-30/h4-11,13-20,25,42H,12,21-24,26H2,1-3H3,(H,44,45)
InChIKeyMPFDYFYYBYBCHH-UHFFFAOYSA-N
XLogP8.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid (CID 69252489) is 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid is CC(C)(NCCc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C(C)(c2ccccc2)c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid?
The InChIKey is MPFDYFYYBYBCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N2O3/c1-35(2,34(44)45)42-22-21-27-13-10-19-31(25-27)46-24-12-23-43(26-28-14-11-20-32(33(28)38)37(39,40)41)36(3,29-15-6-4-7-16-29)30-17-8-5-9-18-30/h4-11,13-20,25,42H,12,21-24,26H2,1-3H3,(H,44,45).
What are the key properties of 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid?
2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid has a molecular weight of 653.18 g/mol, XLogP of 8.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(1,1-diphenylethyl)amino]propoxy]phenyl]ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 69252489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).