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

C23H22F3N5O3 — CID 50997096

IUPAC1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C23H22F3N5O3/c1-15(32)29-5-7-30(8-6-29)19-12-20-21(10-17(23(24,25)26)11-22(20)28-14-19)27-13-16-3-2-4-18(9-16)31(33)34/h2-4,9-12,14,27H,5-8,13H2,1H3
InChIKeyDORMVCLDXDMKMM-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.44
Rot. Bonds5

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

1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone (PubChem CID 50997096) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
PubChem CID50997096
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C23H22F3N5O3/c1-15(32)29-5-7-30(8-6-29)19-12-20-21(10-17(23(24,25)26)11-22(20)28-14-19)27-13-16-3-2-4-18(9-16)31(33)34/h2-4,9-12,14,27H,5-8,13H2,1H3
InChIKeyDORMVCLDXDMKMM-UHFFFAOYSA-N
XLogP4.44
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.44
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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Related Compounds

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
ethyl 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetate
CID 52937325
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
N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
CID 50997272
3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
CID 90667604
4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
CID 58450669
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
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone (CID 50997096) is 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is DORMVCLDXDMKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-15(32)29-5-7-30(8-6-29)19-12-20-21(10-17(23(24,25)26)11-22(20)28-14-19)27-13-16-3-2-4-18(9-16)31(33)34/h2-4,9-12,14,27H,5-8,13H2,1H3.
What are the key properties of 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 473.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 50997096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).