3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

C25H21F4N3O4S — CID 155392015

IUPAC3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C25H21F4N3O4S/c1-3-32-21-13-15(22(33)30-18-5-4-6-19(14-18)37(2,35)36)7-12-20(21)31-23(32)24(34,25(27,28)29)16-8-10-17(26)11-9-16/h4-14,34H,3H2,1-2H3,(H,30,33)
InChIKeyVTJULAONBZMDFO-UHFFFAOYSA-N
MW535.52 g/mol
LogP4.65
Rot. Bonds6

About 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide

3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 155392015) has the molecular formula C25H21F4N3O4S and a molecular weight of 535.52 g/mol. Its IUPAC name is 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID155392015
Molecular FormulaC25H21F4N3O4S
Molecular Weight535.52 g/mol
Exact Mass535.12
IUPAC Name3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21
InChIInChI=1S/C25H21F4N3O4S/c1-3-32-21-13-15(22(33)30-18-5-4-6-19(14-18)37(2,35)36)7-12-20(21)31-23(32)24(34,25(27,28)29)16-8-10-17(26)11-9-16/h4-14,34H,3H2,1-2H3,(H,30,33)
InChIKeyVTJULAONBZMDFO-UHFFFAOYSA-N
XLogP4.65
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide (CID 155392015) is 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccc(F)cc2)C(F)(F)F)nc2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc21.
What is the InChIKey of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is VTJULAONBZMDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O4S/c1-3-32-21-13-15(22(33)30-18-5-4-6-19(14-18)37(2,35)36)7-12-20(21)31-23(32)24(34,25(27,28)29)16-8-10-17(26)11-9-16/h4-14,34H,3H2,1-2H3,(H,30,33).
What are the key properties of 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide?
3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-methylsulfonylphenyl)-2-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155392015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).