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

C21H22F3N5 — CID 52937217

IUPAC3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccnc4)c3c2)CC1
InChIInChI=1S/C21H22F3N5/c1-28-5-7-29(8-6-28)17-11-18-19(26-13-15-3-2-4-25-12-15)9-16(21(22,23)24)10-20(18)27-14-17/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyOOXGTQHTHWOWMP-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.01
Rot. Bonds4

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

3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 52937217) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
PubChem CID52937217
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine
SMILESCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccnc4)c3c2)CC1
InChIInChI=1S/C21H22F3N5/c1-28-5-7-29(8-6-28)17-11-18-19(26-13-15-3-2-4-25-12-15)9-16(21(22,23)24)10-20(18)27-14-17/h2-4,9-12,14,26H,5-8,13H2,1H3
InChIKeyOOXGTQHTHWOWMP-UHFFFAOYSA-N
XLogP4.01
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.01
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-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine (CID 52937217) is 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine is CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccnc4)c3c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is OOXGTQHTHWOWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-28-5-7-29(8-6-28)17-11-18-19(26-13-15-3-2-4-25-12-15)9-16(21(22,23)24)10-20(18)27-14-17/h2-4,9-12,14,26H,5-8,13H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine?
3-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 401.44 g/mol, XLogP of 4.01, 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-(pyridin-3-ylmethyl)-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 52937217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).