methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate

C24H20F3N3O5 — CID 5073645

IUPACmethyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20F3N3O5/c1-35-23(32)21-19(13-9-11-14(12-10-13)30(33)34)20-17(7-4-8-18(20)31)29(22(21)28)16-6-3-2-5-15(16)24(25,26)27/h2-3,5-6,9-12,19H,4,7-8,28H2,1H3
InChIKeyVFYFLNREYJZGRD-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.57
Rot. Bonds4

About methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate

methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 5073645) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID5073645
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Namemethyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H20F3N3O5/c1-35-23(32)21-19(13-9-11-14(12-10-13)30(33)34)20-17(7-4-8-18(20)31)29(22(21)28)16-6-3-2-5-15(16)24(25,26)27/h2-3,5-6,9-12,19H,4,7-8,28H2,1H3
InChIKeyVFYFLNREYJZGRD-UHFFFAOYSA-N
XLogP4.57
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
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 methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 5073645) is methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VFYFLNREYJZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5/c1-35-23(32)21-19(13-9-11-14(12-10-13)30(33)34)20-17(7-4-8-18(20)31)29(22(21)28)16-6-3-2-5-15(16)24(25,26)27/h2-3,5-6,9-12,19H,4,7-8,28H2,1H3.
What are the key properties of methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 487.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(4-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 5073645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).