(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone

C19H21ClF2N4O — CID 155615940

About (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 155615940) has the molecular formula C19H21ClF2N4O and a molecular weight of 398.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 155615940
• Molecular Formula: C19H21ClF2N4O
• Molecular Weight: 398.88 g/mol
• Exact Mass: 398.16
• IUPAC Name: (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: [2H]C([2H])(NC([2H])([2H])C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ncc(C)cn1
• InChI: InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3/i11D2,12D2
• InChIKey: WAAXKNFGOFTGLP-AREBVXNXSA-N
• XLogP: 3.31
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.88
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 155615940) is (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone.

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

The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is [2H]C([2H])(NC([2H])([2H])C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)c1ncc(C)cn1.

What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is WAAXKNFGOFTGLP-AREBVXNXSA-N. The full InChI is InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3/i11D2,12D2.

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

(3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 398.88 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)-[4-[dideuterio-[[dideuterio-(5-methylpyrimidin-2-yl)methyl]amino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 155615940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).