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

C21H20F3N5O2 — CID 52937112

IUPACN-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine
SMILESO=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCNCC4)cc23)c1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-9-19(26-12-14-2-1-3-16(8-14)29(30)31)18-11-17(13-27-20(18)10-15)28-6-4-25-5-7-28/h1-3,8-11,13,25-26H,4-7,12H2
InChIKeyUVLXHPUXQLJCPN-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.18
Rot. Bonds5

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

N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 52937112) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine
PubChem CID52937112
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC NameN-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine
SMILESO=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCNCC4)cc23)c1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)15-9-19(26-12-14-2-1-3-16(8-14)29(30)31)18-11-17(13-27-20(18)10-15)28-6-4-25-5-7-28/h1-3,8-11,13,25-26H,4-7,12H2
InChIKeyUVLXHPUXQLJCPN-UHFFFAOYSA-N
XLogP4.18
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
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
1-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanone
CID 50997096
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
3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
CID 90667604
1-(3-nitrophenyl)piperazine
CID 2760216
N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
4-[(3-nitrophenyl)methylamino]-6-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]pyridine-3-carboxamide
CID 58450669
N-[(3-nitrophenyl)methyl]-2-(trifluoromethylsulfanyl)aniline
CID 78885472
N-[(3-nitrophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916811

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine (CID 52937112) is N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine is O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCNCC4)cc23)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is UVLXHPUXQLJCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)15-9-19(26-12-14-2-1-3-16(8-14)29(30)31)18-11-17(13-27-20(18)10-15)28-6-4-25-5-7-28/h1-3,8-11,13,25-26H,4-7,12H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine?
N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 431.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-3-piperazin-1-yl-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 52937112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).