2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid

C26H27F3N2O4S — CID 68930831

IUPAC2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)C(=O)O
InChIInChI=1S/C26H27F3N2O4S/c1-17(32)31-23(25(33)34)15-18-5-8-20(9-6-18)35-13-3-2-4-14-36-24-11-12-30-22-16-19(26(27,28)29)7-10-21(22)24/h5-12,16,23H,2-4,13-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyOXDSUAGBMUXLLP-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.73
Rot. Bonds12

About 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid

2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid (PubChem CID 68930831) has the molecular formula C26H27F3N2O4S and a molecular weight of 520.57 g/mol. Its IUPAC name is 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid
PubChem CID68930831
Molecular FormulaC26H27F3N2O4S
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC Name2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)C(=O)O
InChIInChI=1S/C26H27F3N2O4S/c1-17(32)31-23(25(33)34)15-18-5-8-20(9-6-18)35-13-3-2-4-14-36-24-11-12-30-22-16-19(26(27,28)29)7-10-21(22)24/h5-12,16,23H,2-4,13-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyOXDSUAGBMUXLLP-UHFFFAOYSA-N
XLogP5.73
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 86294509
CID 86294509
CID 11576561
CID 11576561
CID 12001111
CID 12001111
CID 12001112
CID 12001112
CID 15951587
CID 15951587
CID 15951588
CID 15951588
CID 15953061
CID 15953061
CID 15953062
CID 15953062
CID 22148918
CID 22148918
CID 25225788
CID 25225788
CID 25226504
CID 25226504
CID 57685542
CID 57685542

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid (CID 68930831) is 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(OCCCCCSc2ccnc3cc(C(F)(F)F)ccc23)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid?
The InChIKey is OXDSUAGBMUXLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O4S/c1-17(32)31-23(25(33)34)15-18-5-8-20(9-6-18)35-13-3-2-4-14-36-24-11-12-30-22-16-19(26(27,28)29)7-10-21(22)24/h5-12,16,23H,2-4,13-15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid?
2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid has a molecular weight of 520.57 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]phenyl]propanoic acid is sourced from PubChem (CID 68930831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).