3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline

C22H21F3N4O3 — CID 50997650

IUPAC3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C22H21F3N4O3/c1-27-5-7-28(8-6-27)18-12-19-20(26-13-18)10-16(22(23,24)25)11-21(19)32-14-15-3-2-4-17(9-15)29(30)31/h2-4,9-13H,5-8,14H2,1H3
InChIKeyPCIBWDPKOCEITO-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.49
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline

3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline (PubChem CID 50997650) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline
PubChem CID50997650
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C22H21F3N4O3/c1-27-5-7-28(8-6-27)18-12-19-20(26-13-18)10-16(22(23,24)25)11-21(19)32-14-15-3-2-4-17(9-15)29(30)31/h2-4,9-13H,5-8,14H2,1H3
InChIKeyPCIBWDPKOCEITO-UHFFFAOYSA-N
XLogP4.49
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline (CID 50997650) is 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline is CN1CCN(c2cnc3cc(C(F)(F)F)cc(OCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline?
The InChIKey is PCIBWDPKOCEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-27-5-7-28(8-6-27)18-12-19-20(26-13-18)10-16(22(23,24)25)11-21(19)32-14-15-3-2-4-17(9-15)29(30)31/h2-4,9-13H,5-8,14H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline?
3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline has a molecular weight of 446.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-5-[(3-nitrophenyl)methoxy]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 50997650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).