5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid

C20H17F5N4O2 — CID 166363124

IUPAC5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid
SMILESFc1ccc(F)c2nc(N3CCN(c4ccncc4)CC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16F2N4.C2HF3O2/c19-15-2-3-16(20)18-14(15)1-4-17(22-18)24-11-9-23(10-12-24)13-5-7-21-8-6-13;3-2(4,5)1(6)7/h1-8H,9-12H2;(H,6,7)
InChIKeyYGXBJMQESSMQSX-UHFFFAOYSA-N
MW440.37 g/mol
LogP3.87
Rot. Bonds2

About 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid

5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid (PubChem CID 166363124) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid
PubChem CID166363124
Molecular FormulaC20H17F5N4O2
Molecular Weight440.37 g/mol
Exact Mass440.13
IUPAC Name5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid
SMILESFc1ccc(F)c2nc(N3CCN(c4ccncc4)CC3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16F2N4.C2HF3O2/c19-15-2-3-16(20)18-14(15)1-4-17(22-18)24-11-9-23(10-12-24)13-5-7-21-8-6-13;3-2(4,5)1(6)7/h1-8H,9-12H2;(H,6,7)
InChIKeyYGXBJMQESSMQSX-UHFFFAOYSA-N
XLogP3.87
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid (CID 166363124) is 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid is Fc1ccc(F)c2nc(N3CCN(c4ccncc4)CC3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid?
The InChIKey is YGXBJMQESSMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4.C2HF3O2/c19-15-2-3-16(20)18-14(15)1-4-17(22-18)24-11-9-23(10-12-24)13-5-7-21-8-6-13;3-2(4,5)1(6)7/h1-8H,9-12H2;(H,6,7).
What are the key properties of 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid?
5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid has a molecular weight of 440.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-2-(4-pyridin-4-ylpiperazin-1-yl)quinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).