(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone

C20H22ClF2N3O — CID 149200619

About (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 149200619) has the molecular formula C20H22ClF2N3O and a molecular weight of 402.92 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 149200619
• Molecular Formula: C20H22ClF2N3O
• Molecular Weight: 402.92 g/mol
• Exact Mass: 402.20
• IUPAC Name: (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: [2H]C(CCc1ncc(C)cn1)C1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C20H22ClF2N3O/c1-14-12-24-18(25-13-14)3-2-6-20(23)7-9-26(10-8-20)19(27)15-4-5-17(22)16(21)11-15/h4-5,11-13H,2-3,6-10H2,1H3/i6D,7D2,8D2,9D2,10D2
• InChIKey: XEPURSYQKJMACZ-UDABLIESSA-N
• XLogP: 4.54
• TPSA: 46.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.92
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone?

The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone (CID 149200619) is (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone.

What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone?

The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone is [2H]C(CCc1ncc(C)cn1)C1(F)C([2H])([2H])C([2H])([2H])N(C(=O)c2ccc(F)c(Cl)c2)C([2H])([2H])C1([2H])[2H].

What is the InChIKey of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is XEPURSYQKJMACZ-UDABLIESSA-N. The full InChI is InChI=1S/C20H22ClF2N3O/c1-14-12-24-18(25-13-14)3-2-6-20(23)7-9-26(10-8-20)19(27)15-4-5-17(22)16(21)11-15/h4-5,11-13H,2-3,6-10H2,1H3/i6D,7D2,8D2,9D2,10D2.

What are the key properties of (3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone?

(3-chloro-4-fluorophenyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 402.92 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-[1-deuterio-3-(5-methylpyrimidin-2-yl)propyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 149200619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).