2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone

C26H24F2N6O2 — CID 71668166

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H24F2N6O2/c1-36-22-10-11-29-23(16-22)32-12-14-33(15-13-32)24(35)17-34-26(19-4-8-21(28)9-5-19)30-25(31-34)18-2-6-20(27)7-3-18/h2-11,16H,12-15,17H2,1H3
InChIKeyPIHOVCDDQXVICT-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.64
Rot. Bonds6

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone (PubChem CID 71668166) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
PubChem CID71668166
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone
SMILESCOc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H24F2N6O2/c1-36-22-10-11-29-23(16-22)32-12-14-33(15-13-32)24(35)17-34-26(19-4-8-21(28)9-5-19)30-25(31-34)18-2-6-20(27)7-3-18/h2-11,16H,12-15,17H2,1H3
InChIKeyPIHOVCDDQXVICT-UHFFFAOYSA-N
XLogP3.64
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone (CID 71668166) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone is COc1ccnc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
The InChIKey is PIHOVCDDQXVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-36-22-10-11-29-23(16-22)32-12-14-33(15-13-32)24(35)17-34-26(19-4-8-21(28)9-5-19)30-25(31-34)18-2-6-20(27)7-3-18/h2-11,16H,12-15,17H2,1H3.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone has a molecular weight of 490.51 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71668166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).