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

C24H18F3N3O3S — CID 59007913

IUPAC1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
SMILESCC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H18F3N3O3S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14-15,30-31H,1H3,(H,28,29)
InChIKeyLWUSNJNLBQDJAF-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.94
Rot. Bonds4

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

1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (PubChem CID 59007913) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
PubChem CID59007913
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide
SMILESCC(O)c1ccccc1-c1ccc2nc(C#Cc3ccc(NS(=O)(=O)C(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C24H18F3N3O3S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14-15,30-31H,1H3,(H,28,29)
InChIKeyLWUSNJNLBQDJAF-UHFFFAOYSA-N
XLogP4.94
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.94
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-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide (CID 59007913) is 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is CC(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-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
The InChIKey is LWUSNJNLBQDJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c1-15(31)19-4-2-3-5-20(19)17-9-12-21-22(14-17)29-23(28-21)13-8-16-6-10-18(11-7-16)30-34(32,33)24(25,26)27/h2-7,9-12,14-15,30-31H,1H3,(H,28,29).
What are the key properties of 1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-[2-[6-[2-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide has a molecular weight of 485.49 g/mol, XLogP of 4.94, 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-(1-hydroxyethyl)phenyl]-1H-benzimidazol-2-yl]ethynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59007913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).