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

C29H34F3NO4S — CID 68600660

IUPAC3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCCCCCC(OC1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C29H34F3NO4S/c1-2-3-4-5-9-12-23(24-13-14-25(38-24)27(36)33-20-17-26(34)35)37-28(29(30,31)32)18-15-22(16-19-28)21-10-7-6-8-11-21/h6-8,10-11,13-16,18,23H,2-5,9,12,17,19-20H2,1H3,(H,33,36)(H,34,35)
InChIKeyJTSUPIVIIZTUOE-UHFFFAOYSA-N
MW549.66 g/mol
LogP7.72
Rot. Bonds14

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

3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68600660) has the molecular formula C29H34F3NO4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID68600660
Molecular FormulaC29H34F3NO4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESCCCCCCCC(OC1(C(F)(F)F)C=CC(c2ccccc2)=CC1)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C29H34F3NO4S/c1-2-3-4-5-9-12-23(24-13-14-25(38-24)27(36)33-20-17-26(34)35)37-28(29(30,31)32)18-15-22(16-19-28)21-10-7-6-8-11-21/h6-8,10-11,13-16,18,23H,2-5,9,12,17,19-20H2,1H3,(H,33,36)(H,34,35)
InChIKeyJTSUPIVIIZTUOE-UHFFFAOYSA-N
XLogP7.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 57.72
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 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68600660) is 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]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]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid is CCCCCCCC(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]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is JTSUPIVIIZTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO4S/c1-2-3-4-5-9-12-23(24-13-14-25(38-24)27(36)33-20-17-26(34)35)37-28(29(30,31)32)18-15-22(16-19-28)21-10-7-6-8-11-21/h6-8,10-11,13-16,18,23H,2-5,9,12,17,19-20H2,1H3,(H,33,36)(H,34,35).
What are the key properties of 3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 549.66 g/mol, XLogP of 7.72, 14 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]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68600660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).