4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one

C20H17F3N4O5 — CID 23543841

IUPAC4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C20H17F3N4O5/c21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h1-6,11H,7-10,12H2
InChIKeyZQTWWWIPWILKTM-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.03
Rot. Bonds4

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one

4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one (PubChem CID 23543841) has the molecular formula C20H17F3N4O5 and a molecular weight of 450.37 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one.

Molecular Properties

Compound Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
PubChem CID23543841
Molecular FormulaC20H17F3N4O5
Molecular Weight450.37 g/mol
Exact Mass450.12
IUPAC Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C20H17F3N4O5/c21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h1-6,11H,7-10,12H2
InChIKeyZQTWWWIPWILKTM-UHFFFAOYSA-N
XLogP3.03
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one (CID 23543841) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one.
What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one is O=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(CC(F)(F)F)c3ccccc23)CC1.
What is the InChIKey of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
The InChIKey is ZQTWWWIPWILKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5/c21-20(22,23)12-26-14-5-2-1-4-13(14)16(17(19(26)29)27(30)31)24-7-9-25(10-8-24)18(28)15-6-3-11-32-15/h1-6,11H,7-10,12H2.
What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one?
4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one has a molecular weight of 450.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-(2,2,2-trifluoroethyl)quinolin-2-one is sourced from PubChem (CID 23543841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).