(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone

C21H23ClF2N2O — CID 153129523

IUPAC(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])([2H])c1ccc(C([2H])([2H])CC([2H])([2H])C2(F)C([2H])([2H])C([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1
InChIInChI=1S/C21H23ClF2N2O/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/h4-7,13-14H,2-3,8-12H2,1H3/i1D3,3D2,8D2,9D2,10D2,11D2,12D2
InChIKeyVWLMJYXYYMNGIF-YJCRETTBSA-N
MW407.97 g/mol
LogP5.15
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone (PubChem CID 153129523) has the molecular formula C21H23ClF2N2O and a molecular weight of 407.97 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
PubChem CID153129523
Molecular FormulaC21H23ClF2N2O
Molecular Weight407.97 g/mol
Exact Mass407.24
IUPAC Name(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])([2H])c1ccc(C([2H])([2H])CC([2H])([2H])C2(F)C([2H])([2H])C([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1
InChIInChI=1S/C21H23ClF2N2O/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/h4-7,13-14H,2-3,8-12H2,1H3/i1D3,3D2,8D2,9D2,10D2,11D2,12D2
InChIKeyVWLMJYXYYMNGIF-YJCRETTBSA-N
XLogP5.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.97
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone (CID 153129523) is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone is [2H]C([2H])([2H])c1ccc(C([2H])([2H])CC([2H])([2H])C2(F)C([2H])([2H])C([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The InChIKey is VWLMJYXYYMNGIF-YJCRETTBSA-N. The full InChI is InChI=1S/C21H23ClF2N2O/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/h4-7,13-14H,2-3,8-12H2,1H3/i1D3,3D2,8D2,9D2,10D2,11D2,12D2.
What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone has a molecular weight of 407.97 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone is sourced from PubChem (CID 153129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).