(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C19H20ClF4N3O2 — CID 175819518

About (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 175819518) has the molecular formula C19H20ClF4N3O2 and a molecular weight of 433.83 g/mol. Its IUPAC name is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• PubChem CID: 175819518
• Molecular Formula: C19H20ClF4N3O2
• Molecular Weight: 433.83 g/mol
• Exact Mass: 433.12
• IUPAC Name: (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• SMILES: C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1F)C1CC2(C1)CC2(F)F
• InChI: InChI=1S/C19H20ClF4N3O2/c1-9-16(28)25-4-5-27(9)17(29)26-15(10-6-18(7-10)8-19(18,23)24)11-2-3-12(21)13(20)14(11)22/h2-3,9-10,15H,4-8H2,1H3,(H,25,28)(H,26,29)/t9-,10?,15-,18?/m1/s1
• InChIKey: PJUAAXGWXPCWIH-MXWUMONGSA-N
• XLogP: 3.62
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.83
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 175819518) is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(F)c(Cl)c1F)C1CC2(C1)CC2(F)F.

What is the InChIKey of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The InChIKey is PJUAAXGWXPCWIH-MXWUMONGSA-N. The full InChI is InChI=1S/C19H20ClF4N3O2/c1-9-16(28)25-4-5-27(9)17(29)26-15(10-6-18(7-10)8-19(18,23)24)11-2-3-12(21)13(20)14(11)22/h2-3,9-10,15H,4-8H2,1H3,(H,25,28)(H,26,29)/t9-,10?,15-,18?/m1/s1.

What are the key properties of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 433.83 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 175819518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).