[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone

C21H25ClFN5O — CID 121118547

IUPAC[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
SMILESCc1ccc(N2CCCC(C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)nn1
InChIInChI=1S/C21H25ClFN5O/c1-15-4-7-20(25-24-15)28-8-2-3-16(14-28)21(29)27-11-9-26(10-12-27)17-5-6-19(23)18(22)13-17/h4-7,13,16H,2-3,8-12,14H2,1H3
InChIKeyUREJXJILONYGGC-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.14
Rot. Bonds3

About [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone

[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone (PubChem CID 121118547) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
PubChem CID121118547
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
SMILESCc1ccc(N2CCCC(C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)nn1
InChIInChI=1S/C21H25ClFN5O/c1-15-4-7-20(25-24-15)28-8-2-3-16(14-28)21(29)27-11-9-26(10-12-27)17-5-6-19(23)18(22)13-17/h4-7,13,16H,2-3,8-12,14H2,1H3
InChIKeyUREJXJILONYGGC-UHFFFAOYSA-N
XLogP3.14
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone (CID 121118547) is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone is Cc1ccc(N2CCCC(C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)nn1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
The InChIKey is UREJXJILONYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c1-15-4-7-20(25-24-15)28-8-2-3-16(14-28)21(29)27-11-9-26(10-12-27)17-5-6-19(23)18(22)13-17/h4-7,13,16H,2-3,8-12,14H2,1H3.
What are the key properties of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone has a molecular weight of 417.92 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 121118547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).