3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C29H30F3N3O4 — CID 58922450

About 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 58922450) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• PubChem CID: 58922450
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
• SMILES: CCCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC(C)C)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C29H30F3N3O4/c1-5-6-14-38-27(36)25-24(20-12-10-19(16-33)11-13-20)23(28(37)39-17(2)3)18(4)35(26(25)34)22-9-7-8-21(15-22)29(30,31)32/h7-13,15,17,24H,5-6,14,34H2,1-4H3
• InChIKey: BLMRXXOPUAKOCY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 58922450) is 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCCCOC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC(C)C)C1c1ccc(C#N)cc1.

What is the InChIKey of 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

The InChIKey is BLMRXXOPUAKOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-5-6-14-38-27(36)25-24(20-12-10-19(16-33)11-13-20)23(28(37)39-17(2)3)18(4)35(26(25)34)22-9-7-8-21(15-22)29(30,31)32/h7-13,15,17,24H,5-6,14,34H2,1-4H3.

What are the key properties of 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?

3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 541.57 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-butyl 5-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 58922450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).