N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C25H25F9N6O3 — CID 175384619

About N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175384619) has the molecular formula C25H25F9N6O3 and a molecular weight of 628.50 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-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-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 175384619
• Molecular Formula: C25H25F9N6O3
• Molecular Weight: 628.50 g/mol
• Exact Mass: 628.18
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H](C(=O)N[C@@H](C)C(F)(F)F)C(F)C(F)F)ccc2[nH]1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H25F9N6O3/c1-9-17(40-43-39-9)23(42)38-18(11-5-7-24(30,31)8-6-11)21-36-13-4-3-12(15(26)19(13)37-21)14(16(27)20(28)29)22(41)35-10(2)25(32,33)34/h3-4,10-11,14,16,18,20H,5-8H2,1-2H3,(H,35,41)(H,36,37)(H,38,42)/t10-,14+,16?,18-/m0/s1
• InChIKey: YPUPJHCEKBQSKP-RAFMGKBBSA-N
• XLogP: 5.44
• TPSA: 125.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.50
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-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-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 175384619) is N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-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-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-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-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H](C(=O)N[C@@H](C)C(F)(F)F)C(F)C(F)F)ccc2[nH]1)C1CCC(F)(F)CC1.

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

The InChIKey is YPUPJHCEKBQSKP-RAFMGKBBSA-N. The full InChI is InChI=1S/C25H25F9N6O3/c1-9-17(40-43-39-9)23(42)38-18(11-5-7-24(30,31)8-6-11)21-36-13-4-3-12(15(26)19(13)37-21)14(16(27)20(28)29)22(41)35-10(2)25(32,33)34/h3-4,10-11,14,16,18,20H,5-8H2,1-2H3,(H,35,41)(H,36,37)(H,38,42)/t10-,14+,16?,18-/m0/s1.

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

N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 628.50 g/mol, XLogP of 5.44, 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)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175384619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).