5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide

C26H20F3N3O5 — CID 134134211

IUPAC5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C26H20F3N3O5/c27-26(28,29)37-19-11-9-18(10-12-19)16-31-22-7-4-8-23(32(35)36)20(22)15-21(25(31)34)24(33)30-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,30,33)
InChIKeyHWZMDKXDOKSGHV-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.83
Rot. Bonds8

About 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide

5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide (PubChem CID 134134211) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide
PubChem CID134134211
Molecular FormulaC26H20F3N3O5
Molecular Weight511.46 g/mol
Exact Mass511.14
IUPAC Name5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C26H20F3N3O5/c27-26(28,29)37-19-11-9-18(10-12-19)16-31-22-7-4-8-23(32(35)36)20(22)15-21(25(31)34)24(33)30-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,30,33)
InChIKeyHWZMDKXDOKSGHV-UHFFFAOYSA-N
XLogP4.83
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide?
The IUPAC name of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide (CID 134134211) is 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide.
What is the SMILES notation for 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide?
The canonical SMILES for 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide is O=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide?
The InChIKey is HWZMDKXDOKSGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c27-26(28,29)37-19-11-9-18(10-12-19)16-31-22-7-4-8-23(32(35)36)20(22)15-21(25(31)34)24(33)30-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,30,33).
What are the key properties of 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide?
5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide has a molecular weight of 511.46 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-oxo-N-(2-phenylethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxamide is sourced from PubChem (CID 134134211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).