N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

C22H26F4N4O4 — CID 122497871

About N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497871) has the molecular formula C22H26F4N4O4 and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 122497871
• Molecular Formula: C22H26F4N4O4
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C#N)c(F)c(OCC(F)F)c(F)c3n2C)CC1
• InChI: InChI=1S/C22H26F4N4O4/c1-11(28-12(2)31)9-32-13-4-6-14(7-5-13)34-22-29-19-15(8-27)17(25)21(33-10-16(23)24)18(26)20(19)30(22)3/h11,13-14,16H,4-7,9-10H2,1-3H3,(H,28,31)/t11-,13?,14?/m0/s1
• InChIKey: QSACYOWZSCPMFU-XGNXJENSSA-N
• XLogP: 3.60
• TPSA: 98.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497871) is N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(C#N)c(F)c(OCC(F)F)c(F)c3n2C)CC1.

What is the InChIKey of N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

The InChIKey is QSACYOWZSCPMFU-XGNXJENSSA-N. The full InChI is InChI=1S/C22H26F4N4O4/c1-11(28-12(2)31)9-32-13-4-6-14(7-5-13)34-22-29-19-15(8-27)17(25)21(33-10-16(23)24)18(26)20(19)30(22)3/h11,13-14,16H,4-7,9-10H2,1-3H3,(H,28,31)/t11-,13?,14?/m0/s1.

What are the key properties of N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?

N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 486.47 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[4-cyano-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).