3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

C29H34F3NO4S — CID 162603928

About 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 162603928) has the molecular formula C29H34F3NO4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• PubChem CID: 162603928
• Molecular Formula: C29H34F3NO4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1C1=CCC(C)C=C1C(F)(F)F
• InChI: InChI=1S/C29H34F3NO4S/c1-16(2)12-23(24-8-9-25(38-24)28(36)33-11-10-26(34)35)37-20-14-18(4)27(19(5)15-20)21-7-6-17(3)13-22(21)29(30,31)32/h7-9,13-17,23H,6,10-12H2,1-5H3,(H,33,36)(H,34,35)
• InChIKey: VSDYGVFQFFQTKA-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid (CID 162603928) is 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OC(CC(C)C)c2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1C1=CCC(C)C=C1C(F)(F)F.

What is the InChIKey of 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

The InChIKey is VSDYGVFQFFQTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO4S/c1-16(2)12-23(24-8-9-25(38-24)28(36)33-11-10-26(34)35)37-20-14-18(4)27(19(5)15-20)21-7-6-17(3)13-22(21)29(30,31)32/h7-9,13-17,23H,6,10-12H2,1-5H3,(H,33,36)(H,34,35).

What are the key properties of 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid?

3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 549.66 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1-[3,5-dimethyl-4-[4-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 162603928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).