ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate

C23H22F3N7O2 — CID 134152719

IUPACethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C23H22F3N7O2/c1-3-35-21(34)17-12-27-18-11-15(23(24,25)26)4-5-16(18)20(17)32-8-6-31(7-9-32)19-10-14(2)30-22-28-13-29-33(19)22/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyJXKDISIZWSCVQA-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.50
Rot. Bonds4

About ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 134152719) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID134152719
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Nameethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1
InChIInChI=1S/C23H22F3N7O2/c1-3-35-21(34)17-12-27-18-11-15(23(24,25)26)4-5-16(18)20(17)32-8-6-31(7-9-32)19-10-14(2)30-22-28-13-29-33(19)22/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyJXKDISIZWSCVQA-UHFFFAOYSA-N
XLogP3.50
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 134152719) is ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1.
What is the InChIKey of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is JXKDISIZWSCVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-3-35-21(34)17-12-27-18-11-15(23(24,25)26)4-5-16(18)20(17)32-8-6-31(7-9-32)19-10-14(2)30-22-28-13-29-33(19)22/h4-5,10-13H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 485.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 134152719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).