ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

C27H31F3N4O7 — CID 22184807

About ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 22184807) has the molecular formula C27H31F3N4O7 and a molecular weight of 580.56 g/mol. Its IUPAC name is ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 22184807
• Molecular Formula: C27H31F3N4O7
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.21
• IUPAC Name: ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC)NC(=O)c2cc(OCCC(F)=C(F)F)c3ccccc3n2)CC1
• InChI: InChI=1S/C27H31F3N4O7/c1-3-40-27(38)34-13-11-33(12-14-34)26(37)20(8-9-23(35)39-2)32-25(36)21-16-22(41-15-10-18(28)24(29)30)17-6-4-5-7-19(17)31-21/h4-7,16,20H,3,8-15H2,1-2H3,(H,32,36)
• InChIKey: SVZMZCVBXJKCEB-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate (CID 22184807) is ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC)NC(=O)c2cc(OCCC(F)=C(F)F)c3ccccc3n2)CC1.

What is the InChIKey of ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is SVZMZCVBXJKCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O7/c1-3-40-27(38)34-13-11-33(12-14-34)26(37)20(8-9-23(35)39-2)32-25(36)21-16-22(41-15-10-18(28)24(29)30)17-6-4-5-7-19(17)31-21/h4-7,16,20H,3,8-15H2,1-2H3,(H,32,36).

What are the key properties of ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate?

ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 580.56 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-methoxy-5-oxo-2-[[4-(3,4,4-trifluorobut-3-enoxy)quinoline-2-carbonyl]amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22184807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).