ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate

C25H26F3N5O4 — CID 52937325

IUPACethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C25H26F3N5O4/c1-2-37-24(34)16-31-6-8-32(9-7-31)20-13-21-22(11-18(25(26,27)28)12-23(21)30-15-20)29-14-17-4-3-5-19(10-17)33(35)36/h3-5,10-13,15,29H,2,6-9,14,16H2,1H3
InChIKeyGQOXYCLMMCEMBJ-UHFFFAOYSA-N
MW517.51 g/mol
LogP4.46
Rot. Bonds8

About ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate

ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate (PubChem CID 52937325) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate
PubChem CID52937325
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Nameethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C25H26F3N5O4/c1-2-37-24(34)16-31-6-8-32(9-7-31)20-13-21-22(11-18(25(26,27)28)12-23(21)30-15-20)29-14-17-4-3-5-19(10-17)33(35)36/h3-5,10-13,15,29H,2,6-9,14,16H2,1H3
InChIKeyGQOXYCLMMCEMBJ-UHFFFAOYSA-N
XLogP4.46
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
CID 50997096
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
CID 50997095
N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine
CID 52937112
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)quinolin-7-amine
CID 52937422
N,N-dimethyl-3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzenesulfonamide
CID 90667597
methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
CID 52937322
4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
CID 58450669
6-[4-[4-[2-(diethylamino)ethyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
CID 46219969
6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244731
6-[4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]anilino]-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxamide
CID 46220395
N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
CID 50997272
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate (CID 52937325) is ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate?
The InChIKey is GQOXYCLMMCEMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-2-37-24(34)16-31-6-8-32(9-7-31)20-13-21-22(11-18(25(26,27)28)12-23(21)30-15-20)29-14-17-4-3-5-19(10-17)33(35)36/h3-5,10-13,15,29H,2,6-9,14,16H2,1H3.
What are the key properties of ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate has a molecular weight of 517.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 52937325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).