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

C21H23ClF2N2O — CID 161418878

IUPAC(3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])([2H])c1ccc(CCCC2(F)CC([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2)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/i1D3,11D2,12D2
InChIKeyVWLMJYXYYMNGIF-ZLINPFJVSA-N
MW399.92 g/mol
LogP5.15
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone (PubChem CID 161418878) has the molecular formula C21H23ClF2N2O and a molecular weight of 399.92 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
PubChem CID161418878
Molecular FormulaC21H23ClF2N2O
Molecular Weight399.92 g/mol
Exact Mass399.19
IUPAC Name(3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])([2H])c1ccc(CCCC2(F)CC([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2)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/i1D3,11D2,12D2
InChIKeyVWLMJYXYYMNGIF-ZLINPFJVSA-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 ≤ 500399.92
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone (CID 161418878) is (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone is [2H]C([2H])([2H])c1ccc(CCCC2(F)CC([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2)nc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The InChIKey is VWLMJYXYYMNGIF-ZLINPFJVSA-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/i1D3,11D2,12D2.
What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone has a molecular weight of 399.92 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)-[2,2,6,6-tetradeuterio-4-fluoro-4-[3-[5-(trideuteriomethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone is sourced from PubChem (CID 161418878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).