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

C25H20F3N3O3S — CID 58381561

IUPAC1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1cc(-c2ccccc2)cc2[nH]c(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)nc12
InChIInChI=1S/C25H20F3N3O3S/c1-24(2,32)20-14-18(17-6-4-3-5-7-17)15-21-23(20)30-22(29-21)13-10-16-8-11-19(12-9-16)31-35(33,34)25(26,27)28/h3-9,11-12,14-15,31-32H,1-2H3,(H,29,30)
InChIKeyAMSBUKWWUZMMNQ-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.12
Rot. Bonds4

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

1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (PubChem CID 58381561) 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-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
PubChem CID58381561
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
SMILESCC(C)(O)c1cc(-c2ccccc2)cc2[nH]c(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)nc12
InChIInChI=1S/C25H20F3N3O3S/c1-24(2,32)20-14-18(17-6-4-3-5-7-17)15-21-23(20)30-22(29-21)13-10-16-8-11-19(12-9-16)31-35(33,34)25(26,27)28/h3-9,11-12,14-15,31-32H,1-2H3,(H,29,30)
InChIKeyAMSBUKWWUZMMNQ-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-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (CID 58381561) is 1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is CC(C)(O)c1cc(-c2ccccc2)cc2[nH]c(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)nc12.
What is the InChIKey of 1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The InChIKey is AMSBUKWWUZMMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-24(2,32)20-14-18(17-6-4-3-5-7-17)15-21-23(20)30-22(29-21)13-10-16-8-11-19(12-9-16)31-35(33,34)25(26,27)28/h3-9,11-12,14-15,31-32H,1-2H3,(H,29,30).
What are the key properties of 1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[2-[4-(2-hydroxypropan-2-yl)-6-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-[4-(2-hydroxypropan-2-yl)-6-phenyl-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58381561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).