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

C18H20F3N3O2 — CID 1191908

IUPACethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1
InChIInChI=1S/C18H20F3N3O2/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
InChIKeyRIQWGWOEFJLURH-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.18
Rot. Bonds3

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

ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 1191908) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID1191908
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Nameethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1
InChIInChI=1S/C18H20F3N3O2/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
InChIKeyRIQWGWOEFJLURH-UHFFFAOYSA-N
XLogP3.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-8-methoxyquinoline-3-carboxylate
CID 162649213
ethyl 8-bromo-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate
CID 163201437
ethyl 8-methoxy-4-[4-(2-methylphenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 162647102
ethyl 4-(4-benzylpiperazin-1-yl)-8-chloroquinoline-3-carboxylate
CID 43840467
4-(4-methylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 7749059
4-(4-benzylpiperazin-4-ium-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 7137753
ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 46498764
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
ethyl 4-(4-but-3-ynylpiperazin-1-yl)-6-fluoro-8-methylquinoline-3-carboxylate
CID 133453618
3-[[3-ethoxycarbonyl-8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3301272

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate (CID 1191908) is ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N1CCN(C)CC1.
What is the InChIKey of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is RIQWGWOEFJLURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/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.
What are the key properties of ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 3.18, 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 is sourced from PubChem (CID 1191908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).