(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C19H17ClF5N5O3 — CID 166110871

About (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110871) has the molecular formula C19H17ClF5N5O3 and a molecular weight of 493.82 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• PubChem CID: 166110871
• Molecular Formula: C19H17ClF5N5O3
• Molecular Weight: 493.82 g/mol
• Exact Mass: 493.09
• IUPAC Name: (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• SMILES: C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OCC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C19H17ClF5N5O3/c1-9-16(31)26-4-5-30(9)18(32)29-15(11-2-3-12(21)13(20)14(11)22)10-6-27-17(28-7-10)33-8-19(23,24)25/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,26,31)(H,29,32)/t9-,15+/m1/s1
• InChIKey: HDSSJHKAKXABQU-PSLIRLAXSA-N
• XLogP: 2.97
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.82
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The IUPAC name of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110871) is (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OCC(F)(F)F)nc1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The InChIKey is HDSSJHKAKXABQU-PSLIRLAXSA-N. The full InChI is InChI=1S/C19H17ClF5N5O3/c1-9-16(31)26-4-5-30(9)18(32)29-15(11-2-3-12(21)13(20)14(11)22)10-6-27-17(28-7-10)33-8-19(23,24)25/h2-3,6-7,9,15H,4-5,8H2,1H3,(H,26,31)(H,29,32)/t9-,15+/m1/s1.

What are the key properties of (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 493.82 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).