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

C72H62F6N12O14S — CID 159712598

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one (PubChem CID 159712598) has the molecular formula C72H62F6N12O14S and a molecular weight of 1465.41 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one
• PubChem CID: 159712598
• Molecular Formula: C72H62F6N12O14S
• Molecular Weight: 1465.41 g/mol
• Exact Mass: 1464.41
• IUPAC Name: 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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)c3ccc(C(F)(F)F)s3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCc3ccccc3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
• InChI: InChI=1S/C26H21F3N4O5.C26H24N4O5.C20H17F3N4O4S/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;31-25(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/h1-10,15H,11-14,16H2;1-11,18H,12-17H2;2-7H,8-11H2,1H3
• InChIKey: MZALJNGQNGYSSO-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 292.35 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.41
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one;1-methyl-3-nitro-4-[4-[5-(trifluoromethyl)thiophene-2-carbonyl]piperazin-1-yl]quinolin-2-one (CID 159712598) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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)c3ccc(C(F)(F)F)s3)CC2)c2ccccc21.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CCc3ccccc3)c3ccccc23)CC1.O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.

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

The InChIKey is MZALJNGQNGYSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5.C26H24N4O5.C20H17F3N4O4S/c27-26(28,29)18-9-7-17(8-10-18)16-32-20-5-2-1-4-19(20)22(23(25(32)35)33(36)37)30-11-13-31(14-12-30)24(34)21-6-3-15-38-21;31-25(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/h1-10,15H,11-14,16H2;1-11,18H,12-17H2;2-7H,8-11H2,1H3.

What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2-phenylethyl)quinolin-2-one;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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 1465.41 g/mol, XLogP of 11.73, 14 rotatable bonds, 0 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;4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]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 159712598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).