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

C24H24F3NO2 — CID 10112530

IUPAC2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
SMILESCC(C)c1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H24F3NO2/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/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,29,30)/b21-14-
InChIKeyHSQDNPFDVVYEFY-STZFKDTASA-N
MW415.46 g/mol
LogP5.28
Rot. Bonds6

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

2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid (PubChem CID 10112530) has the molecular formula C24H24F3NO2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
PubChem CID10112530
Molecular FormulaC24H24F3NO2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid
SMILESCC(C)c1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H24F3NO2/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/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,29,30)/b21-14-
InChIKeyHSQDNPFDVVYEFY-STZFKDTASA-N
XLogP5.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid (CID 10112530) is 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid is CC(C)c1ccc(C#C/C(=C/CN(C)CC(=O)O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
The InChIKey is HSQDNPFDVVYEFY-STZFKDTASA-N. The full InChI is InChI=1S/C24H24F3NO2/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/h4-5,7-8,10-14,17H,15-16H2,1-3H3,(H,29,30)/b21-14-.
What are the key properties of 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid?
2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid has a molecular weight of 415.46 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(E)-5-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]amino]acetic acid is sourced from PubChem (CID 10112530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).