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

C26H21F3N4O5 — CID 23543844

IUPAC4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H21F3N4O5/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/h1-10,15H,11-14,16H2
InChIKeyAAMLSVOIBDQUAX-UHFFFAOYSA-N
MW526.47 g/mol
LogP4.53
Rot. Bonds5

About 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one

4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one (PubChem CID 23543844) has the molecular formula C26H21F3N4O5 and a molecular weight of 526.47 g/mol. Its IUPAC name is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one.

Molecular Properties

Compound Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
PubChem CID23543844
Molecular FormulaC26H21F3N4O5
Molecular Weight526.47 g/mol
Exact Mass526.15
IUPAC Name4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one
SMILESO=C(c1ccco1)N1CCN(c2c([N+](=O)[O-])c(=O)n(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C26H21F3N4O5/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/h1-10,15H,11-14,16H2
InChIKeyAAMLSVOIBDQUAX-UHFFFAOYSA-N
XLogP4.53
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.47
LogP ≤ 54.53
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-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
The IUPAC name of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one (CID 23543844) is 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one.
What is the SMILES notation for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
The canonical SMILES for 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one is 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-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
The InChIKey is AAMLSVOIBDQUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O5/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/h1-10,15H,11-14,16H2.
What are the key properties of 4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one?
4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one has a molecular weight of 526.47 g/mol, XLogP of 4.53, 5 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-[[4-(trifluoromethyl)phenyl]methyl]quinolin-2-one is sourced from PubChem (CID 23543844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).