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

C25H23F9N8O2 — CID 164622268

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

N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 164622268) has the molecular formula C25H23F9N8O2 and a molecular weight of 638.50 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 164622268
• Molecular Formula: C25H23F9N8O2
• Molecular Weight: 638.50 g/mol
• Exact Mass: 638.18
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-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)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H23F9N8O2/c1-11-18(40-44-39-11)22(43)38-19(12-4-6-23(27,28)7-5-12)21-36-15-3-2-13(17(26)20(15)37-21)14(8-24(29,30)31)16-9-35-41-42(16)10-25(32,33)34/h2-3,9,12,14,19H,4-8,10H2,1H3,(H,36,37)(H,38,43)/t14-,19-/m0/s1
• InChIKey: WRUSTKBKRKCQKL-LIRRHRJNSA-N
• XLogP: 5.93
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.50
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 164622268) is N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-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)c3cnnn3CC(F)(F)F)ccc2[nH]1)C1CCC(F)(F)CC1.

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

The InChIKey is WRUSTKBKRKCQKL-LIRRHRJNSA-N. The full InChI is InChI=1S/C25H23F9N8O2/c1-11-18(40-44-39-11)22(43)38-19(12-4-6-23(27,28)7-5-12)21-36-15-3-2-13(17(26)20(15)37-21)14(8-24(29,30)31)16-9-35-41-42(16)10-25(32,33)34/h2-3,9,12,14,19H,4-8,10H2,1H3,(H,36,37)(H,38,43)/t14-,19-/m0/s1.

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

N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 638.50 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(1S)-3,3,3-trifluoro-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 164622268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).