N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C24H24F8N6O3 — CID 159431779

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 159431779) has the molecular formula C24H24F8N6O3 and a molecular weight of 596.48 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 159431779
• Molecular Formula: C24H24F8N6O3
• Molecular Weight: 596.48 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)(F)F)C(=O)NCC(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C24H24F8N6O3/c1-10-17(38-41-37-10)22(40)36-18(11-4-6-23(28,29)7-5-11)20-34-14-3-2-12(16(27)19(14)35-20)13(8-24(30,31)32)21(39)33-9-15(25)26/h2-3,11,13,15,18H,4-9H2,1H3,(H,33,39)(H,34,35)(H,36,40)/t13-,18-/m0/s1
• InChIKey: LRBOIMNVRHFXIE-UGSOOPFHSA-N
• XLogP: 5.11
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 159431779) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H](CC(F)(F)F)C(=O)NCC(F)F)ccc2[nH]1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is LRBOIMNVRHFXIE-UGSOOPFHSA-N. The full InChI is InChI=1S/C24H24F8N6O3/c1-10-17(38-41-37-10)22(40)36-18(11-4-6-23(28,29)7-5-11)20-34-14-3-2-12(16(27)19(14)35-20)13(8-24(30,31)32)21(39)33-9-15(25)26/h2-3,11,13,15,18H,4-9H2,1H3,(H,33,39)(H,34,35)(H,36,40)/t13-,18-/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 596.48 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 159431779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).