3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid

C29H33F3N2O3 — CID 67489699

About 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid

3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid (PubChem CID 67489699) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
• PubChem CID: 67489699
• Molecular Formula: C29H33F3N2O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
• SMILES: CC(C)CC(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1=CC=C(C(=O)NCCC(=O)O)CC1C
• InChI: InChI=1S/C29H33F3N2O3/c1-18(2)16-26(25-13-8-22(17-19(25)3)28(37)33-15-14-27(35)36)34-24-11-6-21(7-12-24)20-4-9-23(10-5-20)29(30,31)32/h4-13,18-19,26,34H,14-17H2,1-3H3,(H,33,37)(H,35,36)
• InChIKey: SSHRVMFNCJIGMV-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid (CID 67489699) is 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid is CC(C)CC(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1=CC=C(C(=O)NCCC(=O)O)CC1C.

What is the InChIKey of 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

The InChIKey is SSHRVMFNCJIGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c1-18(2)16-26(25-13-8-22(17-19(25)3)28(37)33-15-14-27(35)36)34-24-11-6-21(7-12-24)20-4-9-23(10-5-20)29(30,31)32/h4-13,18-19,26,34H,14-17H2,1-3H3,(H,33,37)(H,35,36).

What are the key properties of 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?

3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid has a molecular weight of 514.59 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-methyl-4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67489699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).