1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone

C18H18ClF3N4O — CID 139547948

IUPAC1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-5-6-16(24-23-15)25-7-9-26(10-8-25)17(27)11-13-1-3-14(4-2-13)12-18(20,21)22/h1-6H,7-12H2
InChIKeyKRYVTZZZOKPCQN-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.13
Rot. Bonds4

About 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone

1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone (PubChem CID 139547948) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone
PubChem CID139547948
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-5-6-16(24-23-15)25-7-9-26(10-8-25)17(27)11-13-1-3-14(4-2-13)12-18(20,21)22/h1-6H,7-12H2
InChIKeyKRYVTZZZOKPCQN-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone (CID 139547948) is 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone is O=C(Cc1ccc(CC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1.
What is the InChIKey of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone?
The InChIKey is KRYVTZZZOKPCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-15-5-6-16(24-23-15)25-7-9-26(10-8-25)17(27)11-13-1-3-14(4-2-13)12-18(20,21)22/h1-6H,7-12H2.
What are the key properties of 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone?
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone has a molecular weight of 398.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]ethanone is sourced from PubChem (CID 139547948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).