(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone

C20H22ClF2N3O2 — CID 158217367

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCOc2ccnnc2)CC1
InChIInChI=1S/C20H22ClF2N3O2/c21-17-13-15(3-4-18(17)22)19(27)26-10-7-20(23,8-11-26)6-1-2-12-28-16-5-9-24-25-14-16/h3-5,9,13-14H,1-2,6-8,10-12H2
InChIKeyLNCRJCJCHWTXAW-UHFFFAOYSA-N
MW409.86 g/mol
LogP4.46
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone (PubChem CID 158217367) has the molecular formula C20H22ClF2N3O2 and a molecular weight of 409.86 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
PubChem CID158217367
Molecular FormulaC20H22ClF2N3O2
Molecular Weight409.86 g/mol
Exact Mass409.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCOc2ccnnc2)CC1
InChIInChI=1S/C20H22ClF2N3O2/c21-17-13-15(3-4-18(17)22)19(27)26-10-7-20(23,8-11-26)6-1-2-12-28-16-5-9-24-25-14-16/h3-5,9,13-14H,1-2,6-8,10-12H2
InChIKeyLNCRJCJCHWTXAW-UHFFFAOYSA-N
XLogP4.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
CID 158929508
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
CID 160876263
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone
CID 158217369
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3-chloro-4-fluorophenyl)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone
CID 158433955
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[3-(5-methyl-2-pyridinyl)propyl]piperidin-1-yl]methanone
CID 159060793
(3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone
CID 161418855
(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615940
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347004
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347005
(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone
CID 149200614
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone (CID 158217367) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCOc2ccnnc2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone?
The InChIKey is LNCRJCJCHWTXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N3O2/c21-17-13-15(3-4-18(17)22)19(27)26-10-7-20(23,8-11-26)6-1-2-12-28-16-5-9-24-25-14-16/h3-5,9,13-14H,1-2,6-8,10-12H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone has a molecular weight of 409.86 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone is sourced from PubChem (CID 158217367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).