1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

C25H21F6N3O3S — CID 58381163

About 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 58381163) has the molecular formula C25H21F6N3O3S and a molecular weight of 557.52 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 58381163
• Molecular Formula: C25H21F6N3O3S
• Molecular Weight: 557.52 g/mol
• Exact Mass: 557.12
• IUPAC Name: 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide
• SMILES: CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H21F6N3O3S/c1-15(24(26,27)28)37-18-10-6-16(7-11-18)8-13-23-32-21-12-9-17(14-22(21)33-23)19-4-2-3-5-20(19)34-38(35,36)25(29,30)31/h2-7,9-12,14-15,34H,8,13H2,1H3,(H,32,33)
• InChIKey: FNXLTPYQUYFDKK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide (CID 58381163) is 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is CC(Oc1ccc(CCc2nc3ccc(-c4ccccc4NS(=O)(=O)C(F)(F)F)cc3[nH]2)cc1)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is FNXLTPYQUYFDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O3S/c1-15(24(26,27)28)37-18-10-6-16(7-11-18)8-13-23-32-21-12-9-17(14-22(21)33-23)19-4-2-3-5-20(19)34-38(35,36)25(29,30)31/h2-7,9-12,14-15,34H,8,13H2,1H3,(H,32,33).

What are the key properties of 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 557.52 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58381163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).