(3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C21H24ClF2N3O — CID 159311399

About (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 159311399) has the molecular formula C21H24ClF2N3O and a molecular weight of 415.94 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 159311399
• Molecular Formula: C21H24ClF2N3O
• Molecular Weight: 415.94 g/mol
• Exact Mass: 415.21
• IUPAC Name: (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: [2H]C([2H])(C)c1ccc(CNC([2H])([2H])C2(F)CC([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)CC2([2H])[2H])nc1
• InChI: InChI=1S/C21H24ClF2N3O/c1-2-15-3-5-17(26-12-15)13-25-14-21(24)7-9-27(10-8-21)20(28)16-4-6-19(23)18(22)11-16/h3-6,11-12,25H,2,7-10,13-14H2,1H3/i2D2,7D2,10D2,14D2
• InChIKey: CUMNPPRDFFGUEM-PEGBHOGDSA-N
• XLogP: 4.17
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.94
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 159311399) is (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is [2H]C([2H])(C)c1ccc(CNC([2H])([2H])C2(F)CC([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)CC2([2H])[2H])nc1.

What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is CUMNPPRDFFGUEM-PEGBHOGDSA-N. The full InChI is InChI=1S/C21H24ClF2N3O/c1-2-15-3-5-17(26-12-15)13-25-14-21(24)7-9-27(10-8-21)20(28)16-4-6-19(23)18(22)11-16/h3-6,11-12,25H,2,7-10,13-14H2,1H3/i2D2,7D2,10D2,14D2.

What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

(3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 415.94 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[5-(1,1-dideuterioethyl)-2-pyridinyl]methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 159311399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).