(2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide

C21H18ClF3N4O5 — CID 175120862

About (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide

(2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 175120862) has the molecular formula C21H18ClF3N4O5 and a molecular weight of 498.85 g/mol. Its IUPAC name is (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide
• PubChem CID: 175120862
• Molecular Formula: C21H18ClF3N4O5
• Molecular Weight: 498.85 g/mol
• Exact Mass: 498.09
• IUPAC Name: (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@H](C(=O)NCc2nc3cc(F)c(F)cc3[nH]2)CO1
• InChI: InChI=1S/C21H18ClF3N4O5/c22-11-2-1-10(3-12(11)23)32-8-19(30)29-20-9-33-17(7-34-20)21(31)26-6-18-27-15-4-13(24)14(25)5-16(15)28-18/h1-5,17,20H,6-9H2,(H,26,31)(H,27,28)(H,29,30)/t17-,20+/m0/s1
• InChIKey: WKSZSWOYODQJFD-FXAWDEMLSA-N
• XLogP: 2.19
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.85
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide?

The IUPAC name of (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide (CID 175120862) is (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide.

What is the SMILES notation for (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide?

The canonical SMILES for (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CO[C@H](C(=O)NCc2nc3cc(F)c(F)cc3[nH]2)CO1.

What is the InChIKey of (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide?

The InChIKey is WKSZSWOYODQJFD-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5/c22-11-2-1-10(3-12(11)23)32-8-19(30)29-20-9-33-17(7-34-20)21(31)26-6-18-27-15-4-13(24)14(25)5-16(15)28-18/h1-5,17,20H,6-9H2,(H,26,31)(H,27,28)(H,29,30)/t17-,20+/m0/s1.

What are the key properties of (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide?

(2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 498.85 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 175120862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).