2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol

C28H35F3N6O — CID 10075634

IUPAC2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol
SMILESCN1CCN(Cc2cc(Nc3cnc4cc(C(F)(F)F)ccc4c3)cc(CN3CCN(C)CC3)c2O)CC1
InChIInChI=1S/C28H35F3N6O/c1-34-5-9-36(10-6-34)18-21-14-24(15-22(27(21)38)19-37-11-7-35(2)8-12-37)33-25-13-20-3-4-23(28(29,30)31)16-26(20)32-17-25/h3-4,13-17,33,38H,5-12,18-19H2,1-2H3
InChIKeyAUPXJPWEWVYQCX-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.20
Rot. Bonds6

About 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol

2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol (PubChem CID 10075634) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol.

Molecular Properties

Compound Name2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol
PubChem CID10075634
Molecular FormulaC28H35F3N6O
Molecular Weight528.62 g/mol
Exact Mass528.28
IUPAC Name2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol
SMILESCN1CCN(Cc2cc(Nc3cnc4cc(C(F)(F)F)ccc4c3)cc(CN3CCN(C)CC3)c2O)CC1
InChIInChI=1S/C28H35F3N6O/c1-34-5-9-36(10-6-34)18-21-14-24(15-22(27(21)38)19-37-11-7-35(2)8-12-37)33-25-13-20-3-4-23(28(29,30)31)16-26(20)32-17-25/h3-4,13-17,33,38H,5-12,18-19H2,1-2H3
InChIKeyAUPXJPWEWVYQCX-UHFFFAOYSA-N
XLogP4.20
TPSA58.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol?
The IUPAC name of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol (CID 10075634) is 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol.
What is the SMILES notation for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol?
The canonical SMILES for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol is CN1CCN(Cc2cc(Nc3cnc4cc(C(F)(F)F)ccc4c3)cc(CN3CCN(C)CC3)c2O)CC1.
What is the InChIKey of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol?
The InChIKey is AUPXJPWEWVYQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-34-5-9-36(10-6-34)18-21-14-24(15-22(27(21)38)19-37-11-7-35(2)8-12-37)33-25-13-20-3-4-23(28(29,30)31)16-26(20)32-17-25/h3-4,13-17,33,38H,5-12,18-19H2,1-2H3.
What are the key properties of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol?
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol has a molecular weight of 528.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-[[7-(trifluoromethyl)quinolin-3-yl]amino]phenol is sourced from PubChem (CID 10075634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).