2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid

C47H48F4N2O4 — CID 162092414

IUPAC2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
SMILESCC(C)c1ccc(C#CC(=CCN(C)CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.CC(C)c1ccc(C#CC(=CCN(C)CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24F3NO2.C23H24FNO2/c1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-28(3)16-23(29)30)20-10-12-22(13-11-20)24(25,26)27;1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-25(3)16-23(26)27)20-10-12-22(24)13-11-20/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,29,30);4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,26,27)
InChIKeyZDUHEAHMELDYHK-UHFFFAOYSA-N
MW780.90 g/mol
LogP9.68
Rot. Bonds12

About 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid

2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid (PubChem CID 162092414) has the molecular formula C47H48F4N2O4 and a molecular weight of 780.90 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
PubChem CID162092414
Molecular FormulaC47H48F4N2O4
Molecular Weight780.90 g/mol
Exact Mass780.36
IUPAC Name2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
SMILESCC(C)c1ccc(C#CC(=CCN(C)CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.CC(C)c1ccc(C#CC(=CCN(C)CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H24F3NO2.C23H24FNO2/c1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-28(3)16-23(29)30)20-10-12-22(13-11-20)24(25,26)27;1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-25(3)16-23(26)27)20-10-12-22(24)13-11-20/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,29,30);4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,26,27)
InChIKeyZDUHEAHMELDYHK-UHFFFAOYSA-N
XLogP9.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid (CID 162092414) is 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid is CC(C)c1ccc(C#CC(=CCN(C)CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.CC(C)c1ccc(C#CC(=CCN(C)CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
The InChIKey is ZDUHEAHMELDYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2.C23H24FNO2/c1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-28(3)16-23(29)30)20-10-12-22(13-11-20)24(25,26)27;1-17(2)19-7-4-18(5-8-19)6-9-21(14-15-25(3)16-23(26)27)20-10-12-22(24)13-11-20/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,29,30);4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid has a molecular weight of 780.90 g/mol, XLogP of 9.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-5-(4-propan-2-ylphenyl)pent-2-en-4-ynyl]-methylamino]acetic acid;2-[methyl-[5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid is sourced from PubChem (CID 162092414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).