ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride

C18H21ClF3N3O2 — CID 18590609

IUPACethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1.Cl
InChIInChI=1S/C18H20F3N3O2.ClH/c1-3-26-17(25)13-11-22-15-12(5-4-6-14(15)18(19,20)21)16(13)24-9-7-23(2)8-10-24;/h4-6,11H,3,7-10H2,1-2H3;1H
InChIKeyPQKRWJQTEFBVBN-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.60
Rot. Bonds3

About ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride

ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride (PubChem CID 18590609) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride
PubChem CID18590609
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC Nameethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1.Cl
InChIInChI=1S/C18H20F3N3O2.ClH/c1-3-26-17(25)13-11-22-15-12(5-4-6-14(15)18(19,20)21)16(13)24-9-7-23(2)8-10-24;/h4-6,11H,3,7-10H2,1-2H3;1H
InChIKeyPQKRWJQTEFBVBN-UHFFFAOYSA-N
XLogP3.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride (CID 18590609) is ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride is CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1.Cl.
What is the InChIKey of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride?
The InChIKey is PQKRWJQTEFBVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2.ClH/c1-3-26-17(25)13-11-22-15-12(5-4-6-14(15)18(19,20)21)16(13)24-9-7-23(2)8-10-24;/h4-6,11H,3,7-10H2,1-2H3;1H.
What are the key properties of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride?
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride has a molecular weight of 403.83 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18590609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).