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

C21H26ClF4N3O4 — CID 122497914

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

N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497914) has the molecular formula C21H26ClF4N3O4 and a molecular weight of 495.90 g/mol. Its IUPAC name is N-[(2S)-1-[4-[4-chloro-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-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 122497914
• Molecular Formula: C21H26ClF4N3O4
• Molecular Weight: 495.90 g/mol
• Exact Mass: 495.15
• IUPAC Name: N-[(2S)-1-[4-[4-chloro-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(Cl)c(F)c(OCC(F)F)c(F)c3n2C)CC1
• InChI: InChI=1S/C21H26ClF4N3O4/c1-10(27-11(2)30)8-31-12-4-6-13(7-5-12)33-21-28-18-15(22)16(25)20(32-9-14(23)24)17(26)19(18)29(21)3/h10,12-14H,4-9H2,1-3H3,(H,27,30)/t10-,12?,13?/m0/s1
• InChIKey: DHMFEVZWTUNKJH-PKSQDBQZSA-N
• XLogP: 4.38
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.90
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[4-chloro-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-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497914) is N-[(2S)-1-[4-[4-chloro-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-chloro-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-chloro-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(Cl)c(F)c(OCC(F)F)c(F)c3n2C)CC1.

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

The InChIKey is DHMFEVZWTUNKJH-PKSQDBQZSA-N. The full InChI is InChI=1S/C21H26ClF4N3O4/c1-10(27-11(2)30)8-31-12-4-6-13(7-5-12)33-21-28-18-15(22)16(25)20(32-9-14(23)24)17(26)19(18)29(21)3/h10,12-14H,4-9H2,1-3H3,(H,27,30)/t10-,12?,13?/m0/s1.

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

N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 495.90 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[4-chloro-6-(2,2-difluoroethoxy)-5,7-difluoro-1-methylbenzimidazol-2-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).