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

C28H32F3NO4S — CID 68808446

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

3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 68808446) has the molecular formula C28H32F3NO4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 68808446
• Molecular Formula: C28H32F3NO4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: CC1=C(c2ccccc2)C=CC(OC(CC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)s2)(C(F)(F)F)C1
• InChI: InChI=1S/C28H32F3NO4S/c1-18-16-27(28(29,30)31,14-12-20(18)19-8-6-5-7-9-19)36-21(17-26(2,3)4)22-10-11-23(37-22)25(35)32-15-13-24(33)34/h5-12,14,21H,13,15-17H2,1-4H3,(H,32,35)(H,33,34)
• InChIKey: GTYRZJKWBQUPAY-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 68808446) is 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid is CC1=C(c2ccccc2)C=CC(OC(CC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)s2)(C(F)(F)F)C1.

What is the InChIKey of 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is GTYRZJKWBQUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO4S/c1-18-16-27(28(29,30)31,14-12-20(18)19-8-6-5-7-9-19)36-21(17-26(2,3)4)22-10-11-23(37-22)25(35)32-15-13-24(33)34/h5-12,14,21H,13,15-17H2,1-4H3,(H,32,35)(H,33,34).

What are the key properties of 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 535.63 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[3,3-dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 68808446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).