(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride

C42H51Cl2F4N9O4 — CID 157397524

IUPAC(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)ccc1C.CNc1nc(CNCC2(F)CCN(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)CC2)ccc1C.F
InChIInChI=1S/C21H25ClF2N4O.C21H25ClFN5O3.FH/c1-14-3-5-16(27-19(14)25-2)12-26-13-21(24)7-9-28(10-8-21)20(29)15-4-6-18(23)17(22)11-15;1-14-3-5-16(26-19(14)24-2)12-25-13-21(23)7-9-27(10-8-21)20(29)15-4-6-18(28(30)31)17(22)11-15;/h3-6,11,26H,7-10,12-13H2,1-2H3,(H,25,27);3-6,11,25H,7-10,12-13H2,1-2H3,(H,24,26);1H/i23-1;;
InChIKeyBMTDMAYCPXXONA-IBMYXVFSSA-N
MW891.83 g/mol
LogP7.84
Rot. Bonds13

About (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride

(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride (PubChem CID 157397524) has the molecular formula C42H51Cl2F4N9O4 and a molecular weight of 891.83 g/mol. Its IUPAC name is (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride.

Molecular Properties

Compound Name(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
PubChem CID157397524
Molecular FormulaC42H51Cl2F4N9O4
Molecular Weight891.83 g/mol
Exact Mass890.34
IUPAC Name(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)ccc1C.CNc1nc(CNCC2(F)CCN(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)CC2)ccc1C.F
InChIInChI=1S/C21H25ClF2N4O.C21H25ClFN5O3.FH/c1-14-3-5-16(27-19(14)25-2)12-26-13-21(24)7-9-28(10-8-21)20(29)15-4-6-18(23)17(22)11-15;1-14-3-5-16(26-19(14)24-2)12-25-13-21(23)7-9-27(10-8-21)20(29)15-4-6-18(28(30)31)17(22)11-15;/h3-6,11,26H,7-10,12-13H2,1-2H3,(H,25,27);3-6,11,25H,7-10,12-13H2,1-2H3,(H,24,26);1H/i23-1;;
InChIKeyBMTDMAYCPXXONA-IBMYXVFSSA-N
XLogP7.84
TPSA157.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.83
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
The IUPAC name of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride (CID 157397524) is (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride.
What is the SMILES notation for (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
The canonical SMILES for (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride is CNc1nc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)ccc1C.CNc1nc(CNCC2(F)CCN(C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)CC2)ccc1C.F.
What is the InChIKey of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
The InChIKey is BMTDMAYCPXXONA-IBMYXVFSSA-N. The full InChI is InChI=1S/C21H25ClF2N4O.C21H25ClFN5O3.FH/c1-14-3-5-16(27-19(14)25-2)12-26-13-21(24)7-9-28(10-8-21)20(29)15-4-6-18(23)17(22)11-15;1-14-3-5-16(26-19(14)24-2)12-25-13-21(23)7-9-27(10-8-21)20(29)15-4-6-18(28(30)31)17(22)11-15;/h3-6,11,26H,7-10,12-13H2,1-2H3,(H,25,27);3-6,11,25H,7-10,12-13H2,1-2H3,(H,24,26);1H/i23-1;;.
What are the key properties of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride has a molecular weight of 891.83 g/mol, XLogP of 7.84, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-nitrophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride is sourced from PubChem (CID 157397524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).