N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide

C20H25ClF3N3O5 — CID 122498131

About N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide

N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide (PubChem CID 122498131) has the molecular formula C20H25ClF3N3O5 and a molecular weight of 479.88 g/mol. Its IUPAC name is N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide
• PubChem CID: 122498131
• Molecular Formula: C20H25ClF3N3O5
• Molecular Weight: 479.88 g/mol
• Exact Mass: 479.14
• IUPAC Name: N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)CCC1OCC(Oc2nc3c(F)cc(OCC(F)F)c(Cl)c3n2C)CO1
• InChI: InChI=1S/C20H25ClF3N3O5/c1-10(25-11(2)28)4-5-16-30-7-12(8-31-16)32-20-26-18-13(22)6-14(29-9-15(23)24)17(21)19(18)27(20)3/h6,10,12,15-16H,4-5,7-9H2,1-3H3,(H,25,28)/t10-,12?,16?/m0/s1
• InChIKey: UNQSFPYLVUAPAU-LWOUBBNUSA-N
• XLogP: 3.43
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.88
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide?

The IUPAC name of N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide (CID 122498131) is N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide is CC(=O)N[C@@H](C)CCC1OCC(Oc2nc3c(F)cc(OCC(F)F)c(Cl)c3n2C)CO1.

What is the InChIKey of N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide?

The InChIKey is UNQSFPYLVUAPAU-LWOUBBNUSA-N. The full InChI is InChI=1S/C20H25ClF3N3O5/c1-10(25-11(2)28)4-5-16-30-7-12(8-31-16)32-20-26-18-13(22)6-14(29-9-15(23)24)17(21)19(18)27(20)3/h6,10,12,15-16H,4-5,7-9H2,1-3H3,(H,25,28)/t10-,12?,16?/m0/s1.

What are the key properties of N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide?

N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide has a molecular weight of 479.88 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[5-[7-chloro-6-(2,2-difluoroethoxy)-4-fluoro-1-methylbenzimidazol-2-yl]oxy-1,3-dioxan-2-yl]butan-2-yl]acetamide is sourced from PubChem (CID 122498131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).