3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

C23H24F4N4 — CID 50997100

IUPAC3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc(F)cc4)c3c2)CC1
InChIInChI=1S/C23H24F4N4/c1-2-30-7-9-31(10-8-30)19-13-20-21(28-14-16-3-5-18(24)6-4-16)11-17(23(25,26)27)12-22(20)29-15-19/h3-6,11-13,15,28H,2,7-10,14H2,1H3
InChIKeyIDZBOTHMTANNKW-UHFFFAOYSA-N
MW432.47 g/mol
LogP5.15
Rot. Bonds5

About 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine

3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (PubChem CID 50997100) has the molecular formula C23H24F4N4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
PubChem CID50997100
Molecular FormulaC23H24F4N4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine
SMILESCCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc(F)cc4)c3c2)CC1
InChIInChI=1S/C23H24F4N4/c1-2-30-7-9-31(10-8-30)19-13-20-21(28-14-16-3-5-18(24)6-4-16)11-17(23(25,26)27)12-22(20)29-15-19/h3-6,11-13,15,28H,2,7-10,14H2,1H3
InChIKeyIDZBOTHMTANNKW-UHFFFAOYSA-N
XLogP5.15
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine (CID 50997100) is 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is CCN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc(F)cc4)c3c2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
The InChIKey is IDZBOTHMTANNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4/c1-2-30-7-9-31(10-8-30)19-13-20-21(28-14-16-3-5-18(24)6-4-16)11-17(23(25,26)27)12-22(20)29-15-19/h3-6,11-13,15,28H,2,7-10,14H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine?
3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine has a molecular weight of 432.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)quinolin-5-amine is sourced from PubChem (CID 50997100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).