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

C38H43BrCl2F4N8O2 — CID 159251809

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

[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 159251809) has the molecular formula C38H43BrCl2F4N8O2 and a molecular weight of 874.64 g/mol. Its IUPAC name is [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 159251809
• Molecular Formula: C38H43BrCl2F4N8O2
• Molecular Weight: 874.64 g/mol
• Exact Mass: 872.23
• IUPAC Name: [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: Cc1cnc(CBr)nc1.[2H]C([2H])(N)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.[2H]C([2H])(NCc1ncc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C19H21ClF2N4O.C13H15ClF2N2O.C6H7BrN2/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;14-10-7-9(1-2-11(10)15)12(19)18-5-3-13(16,8-17)4-6-18;1-5-3-8-6(2-7)9-4-5/h2-3,8-10,23H,4-7,11-12H2,1H3;1-2,7H,3-6,8,17H2;3-4H,2H2,1H3/i12D2;8D2
• InChIKey: KVJUFNCXINLQMJ-XXWATCKLSA-N
• XLogP: 7.37
• TPSA: 130.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.64
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 159251809) is [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

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

The canonical SMILES for [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is Cc1cnc(CBr)nc1.[2H]C([2H])(N)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.[2H]C([2H])(NCc1ncc(C)cn1)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.

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

The InChIKey is KVJUFNCXINLQMJ-XXWATCKLSA-N. The full InChI is InChI=1S/C19H21ClF2N4O.C13H15ClF2N2O.C6H7BrN2/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;14-10-7-9(1-2-11(10)15)12(19)18-5-3-13(16,8-17)4-6-18;1-5-3-8-6(2-7)9-4-5/h2-3,8-10,23H,4-7,11-12H2,1H3;1-2,7H,3-6,8,17H2;3-4H,2H2,1H3/i12D2;8D2;.

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

[4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 874.64 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[amino(dideuterio)methyl]-4-fluoropiperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone;2-(bromomethyl)-5-methylpyrimidine;(3-chloro-4-fluorophenyl)-[4-[dideuterio-[(5-methylpyrimidin-2-yl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 159251809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).