(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone

C21H23ClF2N2OS — CID 158217369

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCSc2ccccn2)CC1
InChIInChI=1S/C21H23ClF2N2OS/c22-17-15-16(6-7-18(17)23)20(27)26-12-9-21(24,10-13-26)8-2-4-14-28-19-5-1-3-11-25-19/h1,3,5-7,11,15H,2,4,8-10,12-14H2
InChIKeyNHAHWRNJHNMBHO-UHFFFAOYSA-N
MW424.94 g/mol
LogP5.78
Rot. Bonds7

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone (PubChem CID 158217369) has the molecular formula C21H23ClF2N2OS and a molecular weight of 424.94 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone
PubChem CID158217369
Molecular FormulaC21H23ClF2N2OS
Molecular Weight424.94 g/mol
Exact Mass424.12
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCSc2ccccn2)CC1
InChIInChI=1S/C21H23ClF2N2OS/c22-17-15-16(6-7-18(17)23)20(27)26-12-9-21(24,10-13-26)8-2-4-14-28-19-5-1-3-11-25-19/h1,3,5-7,11,15H,2,4,8-10,12-14H2
InChIKeyNHAHWRNJHNMBHO-UHFFFAOYSA-N
XLogP5.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.94
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
CID 158217367
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
CID 158929508
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
CID 160876263
(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)-[4-[1,1-dideuterio-3-(5-methyl-2-pyridinyl)propyl]-4-fluoropiperidin-1-yl]methanone
CID 158433955
(3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]-4-fluoropiperidin-1-yl]methanone
CID 161418855
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(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-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
CID 161418878
bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);bis((3-chloro-4-fluorophenyl)-[2,2-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone);(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[1,1-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[3,3-dideuterio-4-[3,3-dideuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone;(3-chloro-4-fluorophenyl)-[4-fluoro-4-[1,1,3,3-tetradeuterio-3-(5-methylpyrimidin-2-yl)propyl]piperidin-1-yl]methanone
CID 159285859
(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615940

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone (CID 158217369) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CCCCSc2ccccn2)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone?
The InChIKey is NHAHWRNJHNMBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2OS/c22-17-15-16(6-7-18(17)23)20(27)26-12-9-21(24,10-13-26)8-2-4-14-28-19-5-1-3-11-25-19/h1,3,5-7,11,15H,2,4,8-10,12-14H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone has a molecular weight of 424.94 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone is sourced from PubChem (CID 158217369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).