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

C20H23ClF2N4O — CID 161297901

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

(3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 161297901) has the molecular formula C20H23ClF2N4O and a molecular weight of 418.94 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 161297901
• Molecular Formula: C20H23ClF2N4O
• Molecular Weight: 418.94 g/mol
• Exact Mass: 418.22
• IUPAC Name: (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: [2H]C([2H])(C)c1cnc(C([2H])([2H])NC([2H])([2H])C2(F)CC([2H])([2H])N(C(=O)c3ccc(F)c(Cl)c3)CC2([2H])[2H])nc1
• InChI: InChI=1S/C20H23ClF2N4O/c1-2-14-10-25-18(26-11-14)12-24-13-20(23)5-7-27(8-6-20)19(28)15-3-4-17(22)16(21)9-15/h3-4,9-11,24H,2,5-8,12-13H2,1H3/i2D2,5D2,8D2,12D2,13D2
• InChIKey: KOMOTGZFANWMQH-JKIPXHKMSA-N
• XLogP: 3.57
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.94
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 161297901) is (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.

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

The canonical SMILES for (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is [2H]C([2H])(C)c1cnc(C([2H])([2H])NC([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-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is KOMOTGZFANWMQH-JKIPXHKMSA-N. The full InChI is InChI=1S/C20H23ClF2N4O/c1-2-14-10-25-18(26-11-14)12-24-13-20(23)5-7-27(8-6-20)19(28)15-3-4-17(22)16(21)9-15/h3-4,9-11,24H,2,5-8,12-13H2,1H3/i2D2,5D2,8D2,12D2,13D2.

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

(3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 418.94 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)-[2,2,5,5-tetradeuterio-4-[dideuterio-[[dideuterio-[5-(1,1-dideuterioethyl)pyrimidin-2-yl]methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 161297901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).