ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C27H30F3N5O3 — CID 24750874

About ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24750874) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 24750874
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1
• InChI: InChI=1S/C27H30F3N5O3/c1-6-38-24(36)21-15-19(16-31)23(32-22(21)27(28,29)30)34-10-12-35(13-11-34)25(37)33-26(4,5)20-9-7-8-18(14-20)17(2)3/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,33,37)
• InChIKey: DZRAGWJZUQPVBB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24750874) is ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is C=C(C)c1cccc(C(C)(C)NC(=O)N2CCN(c3nc(C(F)(F)F)c(C(=O)OCC)cc3C#N)CC2)c1.

What is the InChIKey of ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is DZRAGWJZUQPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-6-38-24(36)21-15-19(16-31)23(32-22(21)27(28,29)30)34-10-12-35(13-11-34)25(37)33-26(4,5)20-9-7-8-18(14-20)17(2)3/h7-9,14-15H,2,6,10-13H2,1,3-5H3,(H,33,37).

What are the key properties of ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-6-[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24750874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).