(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone

C22H25ClF2N2O3 — CID 160876263

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
SMILESCOc1ccc(OCCCCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C22H25ClF2N2O3/c1-29-17-5-7-20(26-15-17)30-13-3-2-8-22(25)9-11-27(12-10-22)21(28)16-4-6-19(24)18(23)14-16/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyPZIMPCYBAUZSSU-UHFFFAOYSA-N
MW438.90 g/mol
LogP5.08
Rot. Bonds8

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone (PubChem CID 160876263) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
PubChem CID160876263
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
SMILESCOc1ccc(OCCCCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C22H25ClF2N2O3/c1-29-17-5-7-20(26-15-17)30-13-3-2-8-22(25)9-11-27(12-10-22)21(28)16-4-6-19(24)18(23)14-16/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyPZIMPCYBAUZSSU-UHFFFAOYSA-N
XLogP5.08
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.08
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-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
CID 158217367
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone
CID 158217369
(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-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-chloro-4-fluorophenyl)-[4-(4-pyrimidin-4-yloxybutyl)piperidin-1-yl]methanone
CID 158217364
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347004

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone (CID 160876263) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone is COc1ccc(OCCCCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone?
The InChIKey is PZIMPCYBAUZSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-29-17-5-7-20(26-15-17)30-13-3-2-8-22(25)9-11-27(12-10-22)21(28)16-4-6-19(24)18(23)14-16/h4-7,14-15H,2-3,8-13H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone has a molecular weight of 438.90 g/mol, XLogP of 5.08, 8 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-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone is sourced from PubChem (CID 160876263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).