1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide

C25H20F3N3O3S — CID 58381217

IUPAC1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H20F3N3O3S/c1-24(2,32)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)31-35(33,34)25(26,27)28/h3-8,10-13,15,31-32H,1-2H3,(H,29,30)
InChIKeyBIHYRGSPNIBAMQ-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.12
Rot. Bonds4

About 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (PubChem CID 58381217) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
PubChem CID58381217
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H20F3N3O3S/c1-24(2,32)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)31-35(33,34)25(26,27)28/h3-8,10-13,15,31-32H,1-2H3,(H,29,30)
InChIKeyBIHYRGSPNIBAMQ-UHFFFAOYSA-N
XLogP5.12
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (CID 58381217) is 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is CC(C)(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The InChIKey is BIHYRGSPNIBAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-24(2,32)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)31-35(33,34)25(26,27)28/h3-8,10-13,15,31-32H,1-2H3,(H,29,30).
What are the key properties of 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide has a molecular weight of 499.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-[2-[6-[2-(2-hydroxypropan-2-yl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58381217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).