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

C24H32F2N4O4 — CID 134357800

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

N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 134357800) has the molecular formula C24H32F2N4O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 134357800
• Molecular Formula: C24H32F2N4O4
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](C)COC1CCC(Oc2nc3c(F)cc(OCC(C)(C)C#N)c(F)c3n2C)CC1
• InChI: InChI=1S/C24H32F2N4O4/c1-14(28-15(2)31)11-32-16-6-8-17(9-7-16)34-23-29-21-18(25)10-19(20(26)22(21)30(23)5)33-13-24(3,4)12-27/h10,14,16-17H,6-9,11,13H2,1-5H3,(H,28,31)/t14-,16?,17?/m0/s1
• InChIKey: PVMDFWHYRNKTAS-OOHWJJMZSA-N
• XLogP: 4.01
• 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	478.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 134357800) is N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

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

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

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

The InChIKey is PVMDFWHYRNKTAS-OOHWJJMZSA-N. The full InChI is InChI=1S/C24H32F2N4O4/c1-14(28-15(2)31)11-32-16-6-8-17(9-7-16)34-23-29-21-18(25)10-19(20(26)22(21)30(23)5)33-13-24(3,4)12-27/h10,14,16-17H,6-9,11,13H2,1-5H3,(H,28,31)/t14-,16?,17?/m0/s1.

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

N-[(2S)-1-[4-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 478.54 g/mol, XLogP of 4.01, 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-[6-(2-cyano-2-methylpropoxy)-4,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 134357800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).