N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C28H32F5N7O4 — CID 156839018

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156839018) has the molecular formula C28H32F5N7O4 and a molecular weight of 625.60 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 156839018
• Molecular Formula: C28H32F5N7O4
• Molecular Weight: 625.60 g/mol
• Exact Mass: 625.24
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: CCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H]3COCCN3C(=O)[C@H]3CC(F)(F)CN3)ccc2[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H32F5N7O4/c1-2-16-23(39-44-38-16)25(41)37-21(14-5-7-27(30,31)8-6-14)24-35-17-4-3-15(20(29)22(17)36-24)19-12-43-10-9-40(19)26(42)18-11-28(32,33)13-34-18/h3-4,14,18-19,21,34H,2,5-13H2,1H3,(H,35,36)(H,37,41)/t18-,19+,21+/m1/s1
• InChIKey: FBVFKUDXPPKVIE-DYXWJJEUSA-N
• XLogP: 3.84
• TPSA: 138.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 156839018) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H]3COCCN3C(=O)[C@H]3CC(F)(F)CN3)ccc2[nH]1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is FBVFKUDXPPKVIE-DYXWJJEUSA-N. The full InChI is InChI=1S/C28H32F5N7O4/c1-2-16-23(39-44-38-16)25(41)37-21(14-5-7-27(30,31)8-6-14)24-35-17-4-3-15(20(29)22(17)36-24)19-12-43-10-9-40(19)26(42)18-11-28(32,33)13-34-18/h3-4,14,18-19,21,34H,2,5-13H2,1H3,(H,35,36)(H,37,41)/t18-,19+,21+/m1/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 625.60 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156839018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).