(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C19H15ClF6N4O2 — CID 166110892

About (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110892) has the molecular formula C19H15ClF6N4O2 and a molecular weight of 480.80 g/mol. Its IUPAC name is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• PubChem CID: 166110892
• Molecular Formula: C19H15ClF6N4O2
• Molecular Weight: 480.80 g/mol
• Exact Mass: 480.08
• IUPAC Name: (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• SMILES: C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(C(F)(F)F)n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C19H15ClF6N4O2/c1-8-17(31)27-6-7-30(8)18(32)29-15(9-2-3-10(21)13(20)14(9)23)12-5-4-11(22)16(28-12)19(24,25)26/h2-5,8,15H,6-7H2,1H3,(H,27,31)(H,29,32)/t8-,15-/m1/s1
• InChIKey: MMHDZEPQGMBSSD-ANRSDYALSA-N
• XLogP: 3.79
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.80
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110892) is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(C(F)(F)F)n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The InChIKey is MMHDZEPQGMBSSD-ANRSDYALSA-N. The full InChI is InChI=1S/C19H15ClF6N4O2/c1-8-17(31)27-6-7-30(8)18(32)29-15(9-2-3-10(21)13(20)14(9)23)12-5-4-11(22)16(28-12)19(24,25)26/h2-5,8,15H,6-7H2,1H3,(H,27,31)(H,29,32)/t8-,15-/m1/s1.

What are the key properties of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 480.80 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).