3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol

C23H25F3N4O — CID 50997099

IUPAC3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(O)c4)c3c2)CC1
InChIInChI=1S/C23H25F3N4O/c1-2-29-6-8-30(9-7-29)18-13-20-21(27-14-16-4-3-5-19(31)10-16)11-17(23(24,25)26)12-22(20)28-15-18/h3-5,10-13,15,27,31H,2,6-9,14H2,1H3
InChIKeyXIAJPUZBOLDJSC-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.71
Rot. Bonds5

About 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol

3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol (PubChem CID 50997099) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol.

Molecular Properties

Compound Name3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol
PubChem CID50997099
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(O)c4)c3c2)CC1
InChIInChI=1S/C23H25F3N4O/c1-2-29-6-8-30(9-7-29)18-13-20-21(27-14-16-4-3-5-19(31)10-16)11-17(23(24,25)26)12-22(20)28-15-18/h3-5,10-13,15,27,31H,2,6-9,14H2,1H3
InChIKeyXIAJPUZBOLDJSC-UHFFFAOYSA-N
XLogP4.71
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol?
The IUPAC name of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol (CID 50997099) is 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol.
What is the SMILES notation for 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol?
The canonical SMILES for 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol is CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(O)c4)c3c2)CC1.
What is the InChIKey of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol?
The InChIKey is XIAJPUZBOLDJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-2-29-6-8-30(9-7-29)18-13-20-21(27-14-16-4-3-5-19(31)10-16)11-17(23(24,25)26)12-22(20)28-15-18/h3-5,10-13,15,27,31H,2,6-9,14H2,1H3.
What are the key properties of 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol?
3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol has a molecular weight of 430.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]phenol is sourced from PubChem (CID 50997099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).