ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate

C23H20F3N5O2 — CID 134157892

IUPACethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C23H20F3N5O2/c1-2-33-22(32)18-14-29-19-12-16(23(24,25)26)5-6-17(19)20(18)30-8-10-31(11-9-30)21-15(13-27)4-3-7-28-21/h3-7,12,14H,2,8-11H2,1H3
InChIKeyFOWCNGSZRSCYIF-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.02
Rot. Bonds4

About ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 134157892) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID134157892
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Nameethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C23H20F3N5O2/c1-2-33-22(32)18-14-29-19-12-16(23(24,25)26)5-6-17(19)20(18)30-8-10-31(11-9-30)21-15(13-27)4-3-7-28-21/h3-7,12,14H,2,8-11H2,1H3
InChIKeyFOWCNGSZRSCYIF-UHFFFAOYSA-N
XLogP4.02
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-6-fluoroquinoline-3-carboxylate
CID 134154720
ethyl 2-[4-(3-cyanoquinolin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469370
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 4-(4-pyridin-4-ylpiperazin-1-yl)quinoline-3-carboxylate
CID 133277711
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 69169231
ethyl 7-methoxy-4-piperazin-1-ylquinoline-3-carboxylate
CID 50877331
ethyl 4-(4-methylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylate
CID 1191908
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
ethyl 4-piperazin-1-ylquinoline-3-carboxylate
CID 13295826
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 26452877
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68872500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 134157892) is ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is FOWCNGSZRSCYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-2-33-22(32)18-14-29-19-12-16(23(24,25)26)5-6-17(19)20(18)30-8-10-31(11-9-30)21-15(13-27)4-3-7-28-21/h3-7,12,14H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 455.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 134157892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).