Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate

C₉₉H₁₀₄F₆N₁₂O₁₉S — CID 157320492

About Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate

Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 157320492) has the molecular formula C₉₉H₁₀₄F₆N₁₂O₁₉S and a molecular weight of 1912.04 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
• PubChem CID: 157320492
• Molecular Formula: C₉₉H₁₀₄F₆N₁₂O₁₉S
• Molecular Weight: 1912.04 g/mol
• Exact Mass: 1910.72
• IUPAC Name: ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O
• InChI: InChI=1S/C28H33N3O5.C25H27N3O5.C23H22F3N3O5.C23H22F3N3O4S/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-2-32-25(31)21-22(26-11-13-27(14-12-26)23(29)20-8-5-15-33-20)18-6-3-4-7-19(18)28(24(21)30)16-17-9-10-17;1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26;1-3-33-22(32)18-19(14-6-4-5-7-15(14)27(2)21(18)31)28-10-12-29(13-11-28)20(30)16-8-9-17(34-16)23(24,25)26/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;3-8,15,17H,2,9-14,16H2,1H3;3-8,13H,2,9-12,14H2,1H3;4-9H,3,10-13H2,1-2H3
• InChIKey: BECJSZXSMKLFME-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 326.82 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.04
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?

The IUPAC name of Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate (CID 157320492) is ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate.

What is the SMILES notation for Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?

The canonical SMILES for Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC(F)(F)F)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CC2CCCCC2)c1=O.

What is the InChIKey of Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?

The InChIKey is BECJSZXSMKLFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5.C25H27N3O5.C23H22F3N3O5.C23H22F3N3O4S/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-2-32-25(31)21-22(26-11-13-27(14-12-26)23(29)20-8-5-15-33-20)18-6-3-4-7-19(18)28(24(21)30)16-17-9-10-17;1-2-33-22(32)18-19(27-9-11-28(12-10-27)20(30)17-8-5-13-34-17)15-6-3-4-7-16(15)29(21(18)31)14-23(24,25)26;1-3-33-22(32)18-19(14-6-4-5-7-15(14)27(2)21(18)31)28-10-12-29(13-11-28)20(30)16-8-9-17(34-16)23(24,25)26/h6-8,11-13,18,20H,2-5,9-10,14-17,19H2,1H3;3-8,15,17H,2,9-14,16H2,1H3;3-8,13H,2,9-12,14H2,1H3;4-9H,3,10-13H2,1-2H3.

What are the key properties of Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate?

Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1912.04 g/mol, XLogP of 14.51, 21 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-(cyclohexylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(cyclopropylmethyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 157320492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157320492 — identifiers, structure, computed properties (public domain)

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