3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane

C23H27F3N2O5S — CID 142292037

IUPAC3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
SMILESCCOc1cc(Cn2c(=O)n(C3CC3)c3cc(C(F)(F)F)ccc32)ccc1OC.CS(C)(=O)=O
InChIInChI=1S/C21H21F3N2O3.C2H6O2S/c1-3-29-19-10-13(4-9-18(19)28-2)12-25-16-8-5-14(21(22,23)24)11-17(16)26(20(25)27)15-6-7-15;1-5(2,3)4/h4-5,8-11,15H,3,6-7,12H2,1-2H3;1-2H3
InChIKeySZMNTRLTCZOZMU-UHFFFAOYSA-N
MW500.54 g/mol
LogP4.27
Rot. Bonds6

About 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane

3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane (PubChem CID 142292037) has the molecular formula C23H27F3N2O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
PubChem CID142292037
Molecular FormulaC23H27F3N2O5S
Molecular Weight500.54 g/mol
Exact Mass500.16
IUPAC Name3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
SMILESCCOc1cc(Cn2c(=O)n(C3CC3)c3cc(C(F)(F)F)ccc32)ccc1OC.CS(C)(=O)=O
InChIInChI=1S/C21H21F3N2O3.C2H6O2S/c1-3-29-19-10-13(4-9-18(19)28-2)12-25-16-8-5-14(21(22,23)24)11-17(16)26(20(25)27)15-6-7-15;1-5(2,3)4/h4-5,8-11,15H,3,6-7,12H2,1-2H3;1-2H3
InChIKeySZMNTRLTCZOZMU-UHFFFAOYSA-N
XLogP4.27
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane?
The IUPAC name of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane (CID 142292037) is 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane.
What is the SMILES notation for 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane?
The canonical SMILES for 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane is CCOc1cc(Cn2c(=O)n(C3CC3)c3cc(C(F)(F)F)ccc32)ccc1OC.CS(C)(=O)=O.
What is the InChIKey of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane?
The InChIKey is SZMNTRLTCZOZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3.C2H6O2S/c1-3-29-19-10-13(4-9-18(19)28-2)12-25-16-8-5-14(21(22,23)24)11-17(16)26(20(25)27)15-6-7-15;1-5(2,3)4/h4-5,8-11,15H,3,6-7,12H2,1-2H3;1-2H3.
What are the key properties of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane?
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane has a molecular weight of 500.54 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane is sourced from PubChem (CID 142292037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).