(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C20H25ClF4N4O2 — CID 175543819

About (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 175543819) has the molecular formula C20H25ClF4N4O2 and a molecular weight of 464.89 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• PubChem CID: 175543819
• Molecular Formula: C20H25ClF4N4O2
• Molecular Weight: 464.89 g/mol
• Exact Mass: 464.16
• IUPAC Name: (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• SMILES: C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(F)c(Cl)c1)C1CCN(C(F)C(F)F)CC1
• InChI: InChI=1S/C20H25ClF4N4O2/c1-11-19(30)26-6-9-29(11)20(31)27-16(13-2-3-15(22)14(21)10-13)12-4-7-28(8-5-12)18(25)17(23)24/h2-3,10-12,16-18H,4-9H2,1H3,(H,26,30)(H,27,31)/t11-,16+,18?/m1/s1
• InChIKey: WUZUGENAJAKOIW-HJHRRKNKSA-N
• XLogP: 3.32
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The IUPAC name of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 175543819) is (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(F)c(Cl)c1)C1CCN(C(F)C(F)F)CC1.

What is the InChIKey of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The InChIKey is WUZUGENAJAKOIW-HJHRRKNKSA-N. The full InChI is InChI=1S/C20H25ClF4N4O2/c1-11-19(30)26-6-9-29(11)20(31)27-16(13-2-3-15(22)14(21)10-13)12-4-7-28(8-5-12)18(25)17(23)24/h2-3,10-12,16-18H,4-9H2,1H3,(H,26,30)(H,27,31)/t11-,16+,18?/m1/s1.

What are the key properties of (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

(2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 464.89 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(S)-(3-chloro-4-fluorophenyl)-[1-(1,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 175543819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).