butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide

C29H38F3N3O3 — CID 142180726

About butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide

butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide (PubChem CID 142180726) has the molecular formula C29H38F3N3O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide
• PubChem CID: 142180726
• Molecular Formula: C29H38F3N3O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide
• SMILES: C=C1C(Nc2cccc(C(=O)N(C)C)c2O)=C(NC(CC)c2ccc(OC(F)(F)F)cc2)C1C.CCCC
• InChI: InChI=1S/C25H28F3N3O3.C4H10/c1-6-19(16-10-12-17(13-11-16)34-25(26,27)28)29-21-14(2)15(3)22(21)30-20-9-7-8-18(23(20)32)24(33)31(4)5;1-3-4-2/h7-14,19,29-30,32H,3,6H2,1-2,4-5H3;3-4H2,1-2H3
• InChIKey: ZUTXEVHBJIWVKG-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide?

The IUPAC name of butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide (CID 142180726) is butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide.

What is the SMILES notation for butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide?

The canonical SMILES for butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide is C=C1C(Nc2cccc(C(=O)N(C)C)c2O)=C(NC(CC)c2ccc(OC(F)(F)F)cc2)C1C.CCCC.

What is the InChIKey of butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide?

The InChIKey is ZUTXEVHBJIWVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3.C4H10/c1-6-19(16-10-12-17(13-11-16)34-25(26,27)28)29-21-14(2)15(3)22(21)30-20-9-7-8-18(23(20)32)24(33)31(4)5;1-3-4-2/h7-14,19,29-30,32H,3,6H2,1-2,4-5H3;3-4H2,1-2H3.

What are the key properties of butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide?

butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide has a molecular weight of 533.64 g/mol, XLogP of 7.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butane;2-hydroxy-N,N-dimethyl-3-[[3-methyl-4-methylidene-2-[1-[4-(trifluoromethoxy)phenyl]propylamino]cyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 142180726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).