N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

C21H29ClFN3O4 — CID 122497814

About N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497814) has the molecular formula C21H29ClFN3O4 and a molecular weight of 441.93 g/mol. Its IUPAC name is N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
• PubChem CID: 122497814
• Molecular Formula: C21H29ClFN3O4
• Molecular Weight: 441.93 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
• SMILES: CCOc1cc2c(nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n2C)c(F)c1Cl
• InChI: InChI=1S/C21H29ClFN3O4/c1-5-28-17-10-16-20(19(23)18(17)22)25-21(26(16)4)30-15-8-6-14(7-9-15)29-11-12(2)24-13(3)27/h10,12,14-15H,5-9,11H2,1-4H3,(H,24,27)/t12-,14?,15?/m0/s1
• InChIKey: ANQLSTHEHKPASD-GRTSSRMGSA-N
• XLogP: 4.00
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.93
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497814) is N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is CCOc1cc2c(nc(OC3CCC(OC[C@H](C)NC(C)=O)CC3)n2C)c(F)c1Cl.

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

The InChIKey is ANQLSTHEHKPASD-GRTSSRMGSA-N. The full InChI is InChI=1S/C21H29ClFN3O4/c1-5-28-17-10-16-20(19(23)18(17)22)25-21(26(16)4)30-15-8-6-14(7-9-15)29-11-12(2)24-13(3)27/h10,12,14-15H,5-9,11H2,1-4H3,(H,24,27)/t12-,14?,15?/m0/s1.

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

N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 441.93 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(5-chloro-6-ethoxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).