3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine

C25H24F3N5 — CID 90667604

IUPAC3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cnc5ccccc5c4)c3c2)CC1
InChIInChI=1S/C25H24F3N5/c1-32-6-8-33(9-7-32)20-13-21-23(11-19(25(26,27)28)12-24(21)31-16-20)30-15-17-10-18-4-2-3-5-22(18)29-14-17/h2-5,10-14,16,30H,6-9,15H2,1H3
InChIKeyBEBWQTWRWXTJAJ-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.17
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine

3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 90667604) has the molecular formula C25H24F3N5 and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
PubChem CID90667604
Molecular FormulaC25H24F3N5
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cnc5ccccc5c4)c3c2)CC1
InChIInChI=1S/C25H24F3N5/c1-32-6-8-33(9-7-32)20-13-21-23(11-19(25(26,27)28)12-24(21)31-16-20)30-15-17-10-18-4-2-3-5-22(18)29-14-17/h2-5,10-14,16,30H,6-9,15H2,1H3
InChIKeyBEBWQTWRWXTJAJ-UHFFFAOYSA-N
XLogP5.17
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine (CID 90667604) is 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cnc5ccccc5c4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is BEBWQTWRWXTJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5/c1-32-6-8-33(9-7-32)20-13-21-23(11-19(25(26,27)28)12-24(21)31-16-20)30-15-17-10-18-4-2-3-5-22(18)29-14-17/h2-5,10-14,16,30H,6-9,15H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 451.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-(quinolin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 90667604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).