4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline

C25H22F6N6 — CID 118720078

IUPAC4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-n2cc(CN3CCN(Cc4ccccc4)CC3)nn2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H22F6N6/c26-24(27,28)20-8-4-7-19-21(13-22(25(29,30)31)32-23(19)20)37-16-18(33-34-37)15-36-11-9-35(10-12-36)14-17-5-2-1-3-6-17/h1-8,13,16H,9-12,14-15H2
InChIKeyOVQPKZYPHJKGAE-UHFFFAOYSA-N
MW520.48 g/mol
LogP5.17
Rot. Bonds5

About 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline

4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline (PubChem CID 118720078) has the molecular formula C25H22F6N6 and a molecular weight of 520.48 g/mol. Its IUPAC name is 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline
PubChem CID118720078
Molecular FormulaC25H22F6N6
Molecular Weight520.48 g/mol
Exact Mass520.18
IUPAC Name4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cc(-n2cc(CN3CCN(Cc4ccccc4)CC3)nn2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C25H22F6N6/c26-24(27,28)20-8-4-7-19-21(13-22(25(29,30)31)32-23(19)20)37-16-18(33-34-37)15-36-11-9-35(10-12-36)14-17-5-2-1-3-6-17/h1-8,13,16H,9-12,14-15H2
InChIKeyOVQPKZYPHJKGAE-UHFFFAOYSA-N
XLogP5.17
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
The IUPAC name of 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline (CID 118720078) is 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
The canonical SMILES for 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline is FC(F)(F)c1cc(-n2cc(CN3CCN(Cc4ccccc4)CC3)nn2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
The InChIKey is OVQPKZYPHJKGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N6/c26-24(27,28)20-8-4-7-19-21(13-22(25(29,30)31)32-23(19)20)37-16-18(33-34-37)15-36-11-9-35(10-12-36)14-17-5-2-1-3-6-17/h1-8,13,16H,9-12,14-15H2.
What are the key properties of 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline?
4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline has a molecular weight of 520.48 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-benzylpiperazin-1-yl)methyl]triazol-1-yl]-2,8-bis(trifluoromethyl)quinoline is sourced from PubChem (CID 118720078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).