4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one

C66H66F3N13O13S — CID 158304436

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one

4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one (PubChem CID 158304436) has the molecular formula C66H66F3N13O13S and a molecular weight of 1338.39 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one.

Molecular Properties

• Compound Name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
• PubChem CID: 158304436
• Molecular Formula: C66H66F3N13O13S
• Molecular Weight: 1338.39 g/mol
• Exact Mass: 1337.46
• IUPAC Name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
• SMILES: Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)C3CCNCC3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCc3ccccc3)c3ccccc23)CC1
• InChI: InChI=1S/C26H24N4O5.C20H17F3N4O4S.C20H25N5O4/c31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19;1-24-13-5-3-2-4-12(13)16(17(19(24)29)27(30)31)25-8-10-26(11-9-25)18(28)14-6-7-15(32-14)20(21,22)23;1-22-16-5-3-2-4-15(16)17(18(20(22)27)25(28)29)23-10-12-24(13-11-23)19(26)14-6-8-21-9-7-14/h1-11,18H,12-17H2;2-7H,8-11H2,1H3;2-5,14,21H,6-13H2,1H3
• InChIKey: GMXDAFUPWGIUQS-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 291.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.39
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one?

The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one (CID 158304436) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one.

What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one?

The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one is Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)C3CCNCC3)CC2)c2ccccc21.Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(C(F)(F)F)s3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCc3ccccc3)c3ccccc23)CC1.

What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one?

The InChIKey is GMXDAFUPWGIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5.C20H17F3N4O4S.C20H25N5O4/c31-25(22-11-6-18-35-22)28-16-14-27(15-17-28)23-20-9-4-5-10-21(20)29(26(32)24(23)30(33)34)13-12-19-7-2-1-3-8-19;1-24-13-5-3-2-4-12(13)16(17(19(24)29)27(30)31)25-8-10-26(11-9-25)18(28)14-6-7-15(32-14)20(21,22)23;1-22-16-5-3-2-4-15(16)17(18(20(22)27)25(28)29)23-10-12-24(13-11-23)19(26)14-6-8-21-9-7-14/h1-11,18H,12-17H2;2-7H,8-11H2,1H3;2-5,14,21H,6-13H2,1H3.

What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one?

4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one has a molecular weight of 1338.39 g/mol, XLogP of 8.29, 12 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;1-methyl-3-nitro-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 158304436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).