2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

C17H17ClF6N4O5 — CID 86627434

IUPAC2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4O.2C2HF3O2/c1-9-7-17-13(19-9)10-6-11(14)12(16-8-10)18-4-2-15-3-5-18;2*3-2(4,5)1(6)7/h6-8,15H,2-5H2,1H3;2*(H,6,7)
InChIKeyYAFYFJGTGGFTRB-UHFFFAOYSA-N
MW506.79 g/mol
LogP3.37
Rot. Bonds2

About 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)

2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86627434) has the molecular formula C17H17ClF6N4O5 and a molecular weight of 506.79 g/mol. Its IUPAC name is 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID86627434
Molecular FormulaC17H17ClF6N4O5
Molecular Weight506.79 g/mol
Exact Mass506.08
IUPAC Name2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15ClN4O.2C2HF3O2/c1-9-7-17-13(19-9)10-6-11(14)12(16-8-10)18-4-2-15-3-5-18;2*3-2(4,5)1(6)7/h6-8,15H,2-5H2,1H3;2*(H,6,7)
InChIKeyYAFYFJGTGGFTRB-UHFFFAOYSA-N
XLogP3.37
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.79
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 86627434) is 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(-c2cnc(N3CCNCC3)c(Cl)c2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YAFYFJGTGGFTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O.2C2HF3O2/c1-9-7-17-13(19-9)10-6-11(14)12(16-8-10)18-4-2-15-3-5-18;2*3-2(4,5)1(6)7/h6-8,15H,2-5H2,1H3;2*(H,6,7).
What are the key properties of 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid)?
2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.79 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-piperazin-1-yl-3-pyridinyl)-5-methyl-1,3-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86627434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).