[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane

C41H48Cl2F4N6O3 — CID 159214914

IUPAC[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane
SMILESC.[2H]C(=O)c1ccc(C)cn1.[2H]C([2H])(N)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.[2H]C([2H])([2H])c1ccc(C([2H])([2H])NC([2H])([2H])C2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C20H22ClF2N3O.C13H15ClF2N2O.C7H7NO.CH4/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;14-10-7-9(1-2-11(10)15)12(19)18-5-3-13(16,8-17)4-6-18;1-6-2-3-7(5-9)8-4-6;/h2-5,10-11,24H,6-9,12-13H2,1H3;1-2,7H,3-6,8,17H2;2-5H,1H3;1H4/i1D3,12D2,13D2;8D2;5D;
InChIKeyKQYGHXJIDSKFQM-YKDLPEJZSA-N
MW829.83 g/mol
LogP8.14
Rot. Bonds9

About [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane

[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane (PubChem CID 159214914) has the molecular formula C41H48Cl2F4N6O3 and a molecular weight of 829.83 g/mol. Its IUPAC name is [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane.

Molecular Properties

Compound Name[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane
PubChem CID159214914
Molecular FormulaC41H48Cl2F4N6O3
Molecular Weight829.83 g/mol
Exact Mass828.37
IUPAC Name[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane
SMILESC.[2H]C(=O)c1ccc(C)cn1.[2H]C([2H])(N)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.[2H]C([2H])([2H])c1ccc(C([2H])([2H])NC([2H])([2H])C2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIInChI=1S/C20H22ClF2N3O.C13H15ClF2N2O.C7H7NO.CH4/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;14-10-7-9(1-2-11(10)15)12(19)18-5-3-13(16,8-17)4-6-18;1-6-2-3-7(5-9)8-4-6;/h2-5,10-11,24H,6-9,12-13H2,1H3;1-2,7H,3-6,8,17H2;2-5H,1H3;1H4/i1D3,12D2,13D2;8D2;5D;
InChIKeyKQYGHXJIDSKFQM-YKDLPEJZSA-N
XLogP8.14
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.83
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane?
The IUPAC name of [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane (CID 159214914) is [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane.
What is the SMILES notation for [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane?
The canonical SMILES for [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane is C.[2H]C(=O)c1ccc(C)cn1.[2H]C([2H])(N)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.[2H]C([2H])([2H])c1ccc(C([2H])([2H])NC([2H])([2H])C2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1.
What is the InChIKey of [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane?
The InChIKey is KQYGHXJIDSKFQM-YKDLPEJZSA-N. The full InChI is InChI=1S/C20H22ClF2N3O.C13H15ClF2N2O.C7H7NO.CH4/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;14-10-7-9(1-2-11(10)15)12(19)18-5-3-13(16,8-17)4-6-18;1-6-2-3-7(5-9)8-4-6;/h2-5,10-11,24H,6-9,12-13H2,1H3;1-2,7H,3-6,8,17H2;2-5H,1H3;1H4/i1D3,12D2,13D2;8D2;5D;.
What are the key properties of [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane?
[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane has a molecular weight of 829.83 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-[5-(trideuteriomethyl)-2-pyridinyl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone;deuterio-(5-methyl-2-pyridinyl)methanone;methane is sourced from PubChem (CID 159214914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).