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

C21H21F3N2O3 — CID 142292038

IUPAC3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
SMILESCCOc1cc(Cn2c(=O)n(C3CC3)c3cc(C(F)(F)F)ccc32)ccc1OC
InChIInChI=1S/C21H21F3N2O3/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/h4-5,8-11,15H,3,6-7,12H2,1-2H3
InChIKeyHYCSDHRWIGGXGT-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.61
Rot. Bonds6

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

3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 142292038) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID142292038
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
SMILESCCOc1cc(Cn2c(=O)n(C3CC3)c3cc(C(F)(F)F)ccc32)ccc1OC
InChIInChI=1S/C21H21F3N2O3/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/h4-5,8-11,15H,3,6-7,12H2,1-2H3
InChIKeyHYCSDHRWIGGXGT-UHFFFAOYSA-N
XLogP4.61
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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?
The IUPAC name of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one (CID 142292038) is 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one is CCOc1cc(Cn2c(=O)n(C3CC3)c3cc(C(F)(F)F)ccc32)ccc1OC.
What is the InChIKey of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is HYCSDHRWIGGXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/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/h4-5,8-11,15H,3,6-7,12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one?
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 406.40 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 142292038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).