2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C22H25F2N7O2 — CID 71667569

IUPAC2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H25F2N7O2/c1-2-4-18-27-20(16-5-7-17(8-6-16)33-21(23)24)28-31(18)15-19(32)29-11-13-30(14-12-29)22-25-9-3-10-26-22/h3,5-10,21H,2,4,11-15H2,1H3
InChIKeyZEDZGFIEAPGDGY-UHFFFAOYSA-N
MW457.49 g/mol
LogP2.64
Rot. Bonds8

About 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71667569) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71667569
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H25F2N7O2/c1-2-4-18-27-20(16-5-7-17(8-6-16)33-21(23)24)28-31(18)15-19(32)29-11-13-30(14-12-29)22-25-9-3-10-26-22/h3,5-10,21H,2,4,11-15H2,1H3
InChIKeyZEDZGFIEAPGDGY-UHFFFAOYSA-N
XLogP2.64
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71667569) is 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCCc1nc(-c2ccc(OC(F)F)cc2)nn1CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZEDZGFIEAPGDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-2-4-18-27-20(16-5-7-17(8-6-16)33-21(23)24)28-31(18)15-19(32)29-11-13-30(14-12-29)22-25-9-3-10-26-22/h3,5-10,21H,2,4,11-15H2,1H3.
What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 457.49 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)phenyl]-5-propyl-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71667569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).