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

C22H25ClF2N2O — CID 157478916

IUPAC(3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])(C)c1ccc(C([2H])([2H])CC([2H])([2H])C2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1
InChIInChI=1S/C22H25ClF2N2O/c1-2-16-5-7-18(26-15-16)4-3-9-22(25)10-12-27(13-11-22)21(28)17-6-8-20(24)19(23)14-17/h5-8,14-15H,2-4,9-13H2,1H3/i2D2,4D2,9D2,10D2,12D2
InChIKeyBLGPBXIUTDDFJL-HCYVPMIQSA-N
MW416.97 g/mol
LogP5.40
Rot. Bonds6

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

(3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone (PubChem CID 157478916) has the molecular formula C22H25ClF2N2O and a molecular weight of 416.97 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
PubChem CID157478916
Molecular FormulaC22H25ClF2N2O
Molecular Weight416.97 g/mol
Exact Mass416.23
IUPAC Name(3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone
SMILES[2H]C([2H])(C)c1ccc(C([2H])([2H])CC([2H])([2H])C2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)C([2H])([2H])C2([2H])[2H])nc1
InChIInChI=1S/C22H25ClF2N2O/c1-2-16-5-7-18(26-15-16)4-3-9-22(25)10-12-27(13-11-22)21(28)17-6-8-20(24)19(23)14-17/h5-8,14-15H,2-4,9-13H2,1H3/i2D2,4D2,9D2,10D2,12D2
InChIKeyBLGPBXIUTDDFJL-HCYVPMIQSA-N
XLogP5.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-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-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone (CID 157478916) is (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone is [2H]C([2H])(C)c1ccc(C([2H])([2H])CC([2H])([2H])C2(F)CCN(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-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
The InChIKey is BLGPBXIUTDDFJL-HCYVPMIQSA-N. The full InChI is InChI=1S/C22H25ClF2N2O/c1-2-16-5-7-18(26-15-16)4-3-9-22(25)10-12-27(13-11-22)21(28)17-6-8-20(24)19(23)14-17/h5-8,14-15H,2-4,9-13H2,1H3/i2D2,4D2,9D2,10D2,12D2.
What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[2,2,3,3-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone has a molecular weight of 416.97 g/mol, XLogP of 5.40, 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-tetradeuterio-4-fluoro-4-[1,1,3,3-tetradeuterio-3-[5-(1,1-dideuterioethyl)-2-pyridinyl]propyl]piperidin-1-yl]methanone is sourced from PubChem (CID 157478916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).