7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol

C26H30F3N3O2 — CID 72704225

IUPAC7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol
SMILESCCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(OC(C)C)c3cccnc3c2O)CC1
InChIInChI=1S/C26H30F3N3O2/c1-4-31-12-14-32(15-13-31)24(18-7-9-19(10-8-18)26(27,28)29)21-16-22(34-17(2)3)20-6-5-11-30-23(20)25(21)33/h5-11,16-17,24,33H,4,12-15H2,1-3H3
InChIKeyZVMSVQGCZSCPSH-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.47
Rot. Bonds6

About 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol

7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol (PubChem CID 72704225) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol.

Molecular Properties

Compound Name7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol
PubChem CID72704225
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol
SMILESCCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(OC(C)C)c3cccnc3c2O)CC1
InChIInChI=1S/C26H30F3N3O2/c1-4-31-12-14-32(15-13-31)24(18-7-9-19(10-8-18)26(27,28)29)21-16-22(34-17(2)3)20-6-5-11-30-23(20)25(21)33/h5-11,16-17,24,33H,4,12-15H2,1-3H3
InChIKeyZVMSVQGCZSCPSH-UHFFFAOYSA-N
XLogP5.47
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol?
The IUPAC name of 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol (CID 72704225) is 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol.
What is the SMILES notation for 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol?
The canonical SMILES for 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol is CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(OC(C)C)c3cccnc3c2O)CC1.
What is the InChIKey of 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol?
The InChIKey is ZVMSVQGCZSCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-4-31-12-14-32(15-13-31)24(18-7-9-19(10-8-18)26(27,28)29)21-16-22(34-17(2)3)20-6-5-11-30-23(20)25(21)33/h5-11,16-17,24,33H,4,12-15H2,1-3H3.
What are the key properties of 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol?
7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol has a molecular weight of 473.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yloxyquinolin-8-ol is sourced from PubChem (CID 72704225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).