7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol

C21H19F3N4O3 — CID 1262919

IUPAC7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-3-1-4-16(12-15)27-9-7-26(8-10-27)13-14-11-18(28(30)31)20(29)19-17(14)5-2-6-25-19/h1-6,11-12,29H,7-10,13H2
InChIKeyATLPVCYZQPPHOH-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.19
Rot. Bonds4

About 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol

7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol (PubChem CID 1262919) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol
PubChem CID1262919
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol
SMILESO=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-3-1-4-16(12-15)27-9-7-26(8-10-27)13-14-11-18(28(30)31)20(29)19-17(14)5-2-6-25-19/h1-6,11-12,29H,7-10,13H2
InChIKeyATLPVCYZQPPHOH-UHFFFAOYSA-N
XLogP4.19
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol?
The IUPAC name of 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol (CID 1262919) is 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol?
The canonical SMILES for 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol is O=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O.
What is the InChIKey of 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol?
The InChIKey is ATLPVCYZQPPHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)15-3-1-4-16(12-15)27-9-7-26(8-10-27)13-14-11-18(28(30)31)20(29)19-17(14)5-2-6-25-19/h1-6,11-12,29H,7-10,13H2.
What are the key properties of 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol?
7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol has a molecular weight of 432.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]quinolin-8-ol is sourced from PubChem (CID 1262919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).