(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

C42H46Cl2F3N5O4 — CID 159060793

IUPAC(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
SMILESCc1ccc(CCCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1.Cc1ccc(CCCC2(F)CCN(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)CC2)nc1
InChIInChI=1S/C21H23ClF2N2O.C21H23ClFN3O3/c1-15-4-6-17(25-14-15)3-2-8-21(24)9-11-26(12-10-21)20(27)16-5-7-19(23)18(22)13-16;1-15-4-6-17(24-14-15)3-2-8-21(23)9-11-25(12-10-21)20(27)16-5-7-19(26(28)29)18(22)13-16/h4-7,13-14H,2-3,8-12H2,1H3;4-7,13-14H,2-3,8-12H2,1H3/i23-1;
InChIKeyJYLBWQWPUYIANP-YYJSDDBHSA-N
MW811.76 g/mol
LogP10.07
Rot. Bonds11

About (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

(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 (PubChem CID 159060793) has the molecular formula C42H46Cl2F3N5O4 and a molecular weight of 811.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159060793
Molecular FormulaC42H46Cl2F3N5O4
Molecular Weight811.76 g/mol
Exact Mass810.29
IUPAC Name(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
SMILESCc1ccc(CCCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1.Cc1ccc(CCCC2(F)CCN(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)CC2)nc1
InChIInChI=1S/C21H23ClF2N2O.C21H23ClFN3O3/c1-15-4-6-17(25-14-15)3-2-8-21(24)9-11-26(12-10-21)20(27)16-5-7-19(23)18(22)13-16;1-15-4-6-17(24-14-15)3-2-8-21(23)9-11-25(12-10-21)20(27)16-5-7-19(26(28)29)18(22)13-16/h4-7,13-14H,2-3,8-12H2,1H3;4-7,13-14H,2-3,8-12H2,1H3/i23-1;
InChIKeyJYLBWQWPUYIANP-YYJSDDBHSA-N
XLogP10.07
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.76
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
CID 161418878
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methyl-2-pyridinyl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347004
(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)-[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-fluoro-4-(4-pyridazin-4-yloxybutyl)piperidin-1-yl]methanone
CID 158217367
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-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
CID 160808919
(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-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
CID 160876263
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[deuterio-[(5-methyl-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 155615954
(3-chloro-4-fluorophenyl)-[4-[[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 134347005

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CCCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1.Cc1ccc(CCCC2(F)CCN(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)CC2)nc1.
What is the InChIKey of (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?
The InChIKey is JYLBWQWPUYIANP-YYJSDDBHSA-N. The full InChI is InChI=1S/C21H23ClF2N2O.C21H23ClFN3O3/c1-15-4-6-17(25-14-15)3-2-8-21(24)9-11-26(12-10-21)20(27)16-5-7-19(23)18(22)13-16;1-15-4-6-17(24-14-15)3-2-8-21(23)9-11-25(12-10-21)20(27)16-5-7-19(26(28)29)18(22)13-16/h4-7,13-14H,2-3,8-12H2,1H3;4-7,13-14H,2-3,8-12H2,1H3/i23-1;.
What are the key properties of (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?
(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 has a molecular weight of 811.76 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159060793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).