N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide

C22H19ClF5N3O4 — CID 165157825

About N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide

N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide (PubChem CID 165157825) has the molecular formula C22H19ClF5N3O4 and a molecular weight of 522.87 g/mol. Its IUPAC name is N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
• PubChem CID: 165157825
• Molecular Formula: C22H19ClF5N3O4
• Molecular Weight: 522.87 g/mol
• Exact Mass: 522.12
• IUPAC Name: N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
• SMILES: [2H]C([2H])([2H])N(C(=O)C1C2OC(C)(C)OC2C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C22H19ClF5N3O4/c1-9-7-10(22(26,27)28)8-13(29-9)31-16(17-18(20(31)33)35-21(2,3)34-17)19(32)30(4)12-6-5-11(24)14(23)15(12)25/h5-8,16-18H,1-4H3/i4D3
• InChIKey: PJYWUOOSZPODCV-GKOSEXJESA-N
• XLogP: 4.24
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
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 N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?

The IUPAC name of N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide (CID 165157825) is N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide.

What is the SMILES notation for N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?

The canonical SMILES for N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide is [2H]C([2H])([2H])N(C(=O)C1C2OC(C)(C)OC2C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?

The InChIKey is PJYWUOOSZPODCV-GKOSEXJESA-N. The full InChI is InChI=1S/C22H19ClF5N3O4/c1-9-7-10(22(26,27)28)8-13(29-9)31-16(17-18(20(31)33)35-21(2,3)34-17)19(32)30(4)12-6-5-11(24)14(23)15(12)25/h5-8,16-18H,1-4H3/i4D3.

What are the key properties of N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide?

N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide has a molecular weight of 522.87 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide is sourced from PubChem (CID 165157825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).