3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid

C23H22F3NO4S — CID 68600300

IUPAC3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(OC1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C23H22F3NO4S/c1-15(18-7-8-19(32-18)21(30)27-14-11-20(28)29)31-22(23(24,25)26)12-9-17(10-13-22)16-5-3-2-4-6-16/h2-10,12,15H,11,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyOEHZKGMAPODOHP-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.37
Rot. Bonds8

About 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68600300) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID68600300
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(OC1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C23H22F3NO4S/c1-15(18-7-8-19(32-18)21(30)27-14-11-20(28)29)31-22(23(24,25)26)12-9-17(10-13-22)16-5-3-2-4-6-16/h2-10,12,15H,11,13-14H2,1H3,(H,27,30)(H,28,29)
InChIKeyOEHZKGMAPODOHP-UHFFFAOYSA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68600300) is 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid is CC(OC1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is OEHZKGMAPODOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-15(18-7-8-19(32-18)21(30)27-14-11-20(28)29)31-22(23(24,25)26)12-9-17(10-13-22)16-5-3-2-4-6-16/h2-10,12,15H,11,13-14H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 465.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68600300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).