(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide

C23H22ClF5N4O4 — CID 169080945

About (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 169080945) has the molecular formula C23H22ClF5N4O4 and a molecular weight of 548.90 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 169080945
• Molecular Formula: C23H22ClF5N4O4
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.12
• IUPAC Name: (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
• SMILES: Cc1cc(C(F)(F)F)cc(N2C(=O)N(CC3(CO)COC3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1
• InChI: InChI=1S/C23H22ClF5N4O4/c1-12-5-13(23(27,28)29)6-17(30-12)33-16(7-32(21(33)36)8-22(9-34)10-37-11-22)20(35)31(2)15-4-3-14(25)18(24)19(15)26/h3-6,16,34H,7-11H2,1-2H3/t16-/m0/s1
• InChIKey: HRHVASFBUKVURD-INIZCTEOSA-N
• XLogP: 3.62
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
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 (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide (CID 169080945) is (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide is Cc1cc(C(F)(F)F)cc(N2C(=O)N(CC3(CO)COC3)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)n1.

What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is HRHVASFBUKVURD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22ClF5N4O4/c1-12-5-13(23(27,28)29)6-17(30-12)33-16(7-32(21(33)36)8-22(9-34)10-37-11-22)20(35)31(2)15-4-3-14(25)18(24)19(15)26/h3-6,16,34H,7-11H2,1-2H3/t16-/m0/s1.

What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

(4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 548.90 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 169080945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).