3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

C22H22F3N5O2 — CID 50997095

IUPAC3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyJIYPGFPFAVEPFX-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.53
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 50997095) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
PubChem CID50997095
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyJIYPGFPFAVEPFX-UHFFFAOYSA-N
XLogP4.53
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.53
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

1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
CID 50997096
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
4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
CID 58450669
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
5-methanimidoyl-6-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 142173812
N-[3-(4-acetylpiperazin-1-yl)quinolin-5-yl]-3-nitrobenzenesulfonamide
CID 50997272
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 78885472
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244731

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (CID 50997095) is 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is JIYPGFPFAVEPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 445.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(3-nitrophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 50997095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).