N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide

C23H31F2N3O4 — CID 134357689

About N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide

N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide (PubChem CID 134357689) has the molecular formula C23H31F2N3O4 and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide
• PubChem CID: 134357689
• Molecular Formula: C23H31F2N3O4
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.23
• IUPAC Name: N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](CCF)COC1CCC(Oc2nc3c(F)cc(OC4CC4)cc3n2C)CC1
• InChI: InChI=1S/C23H31F2N3O4/c1-14(29)26-15(9-10-24)13-30-16-3-5-18(6-4-16)32-23-27-22-20(25)11-19(31-17-7-8-17)12-21(22)28(23)2/h11-12,15-18H,3-10,13H2,1-2H3,(H,26,29)/t15-,16?,18?/m0/s1
• InChIKey: XUNGAOQSXFIFLS-HJOIGYKYSA-N
• XLogP: 3.82
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide?

The IUPAC name of N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide (CID 134357689) is N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide?

The canonical SMILES for N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide is CC(=O)N[C@@H](CCF)COC1CCC(Oc2nc3c(F)cc(OC4CC4)cc3n2C)CC1.

What is the InChIKey of N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide?

The InChIKey is XUNGAOQSXFIFLS-HJOIGYKYSA-N. The full InChI is InChI=1S/C23H31F2N3O4/c1-14(29)26-15(9-10-24)13-30-16-3-5-18(6-4-16)32-23-27-22-20(25)11-19(31-17-7-8-17)12-21(22)28(23)2/h11-12,15-18H,3-10,13H2,1-2H3,(H,26,29)/t15-,16?,18?/m0/s1.

What are the key properties of N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide?

N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxy-4-fluorobutan-2-yl]acetamide is sourced from PubChem (CID 134357689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).