7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

C22H22F3N3O — CID 3878766

IUPAC7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIInChI=1S/C22H22F3N3O/c1-27-11-13-28(14-12-27)20(16-4-7-17(8-5-16)22(23,24)25)18-9-6-15-3-2-10-26-19(15)21(18)29/h2-10,20,29H,11-14H2,1H3
InChIKeyVBMWOSHZIVCIKC-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.30
Rot. Bonds3

About 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol

7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (PubChem CID 3878766) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
PubChem CID3878766
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC Name7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
SMILESCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1
InChIInChI=1S/C22H22F3N3O/c1-27-11-13-28(14-12-27)20(16-4-7-17(8-5-16)22(23,24)25)18-9-6-15-3-2-10-26-19(15)21(18)29/h2-10,20,29H,11-14H2,1H3
InChIKeyVBMWOSHZIVCIKC-UHFFFAOYSA-N
XLogP4.30
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol (CID 3878766) is 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is CN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1.
What is the InChIKey of 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
The InChIKey is VBMWOSHZIVCIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-27-11-13-28(14-12-27)20(16-4-7-17(8-5-16)22(23,24)25)18-9-6-15-3-2-10-26-19(15)21(18)29/h2-10,20,29H,11-14H2,1H3.
What are the key properties of 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol?
7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol has a molecular weight of 401.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 3878766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).