3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid

C29H32F3NO4S — CID 67484767

About 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 67484767) has the molecular formula C29H32F3NO4S and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 67484767
• Molecular Formula: C29H32F3NO4S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.20
• IUPAC Name: 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CCCCCCCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)s1
• InChI: InChI=1S/C29H32F3NO4S/c30-29(31,32)23-12-8-21(9-13-23)22-10-14-24(15-11-22)37-20-6-4-2-1-3-5-7-25-16-17-26(38-25)28(36)33-19-18-27(34)35/h8-17H,1-7,18-20H2,(H,33,36)(H,34,35)
• InChIKey: NYWFULUOUYRQKC-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid (CID 67484767) is 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CCCCCCCCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)s1.

What is the InChIKey of 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is NYWFULUOUYRQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO4S/c30-29(31,32)23-12-8-21(9-13-23)22-10-14-24(15-11-22)37-20-6-4-2-1-3-5-7-25-16-17-26(38-25)28(36)33-19-18-27(34)35/h8-17H,1-7,18-20H2,(H,33,36)(H,34,35).

What are the key properties of 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 547.64 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[8-[4-[4-(trifluoromethyl)phenyl]phenoxy]octyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67484767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).