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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Related Compounds

3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
CID 142292037
3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 11201759
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one
CID 138735576
3-[(3-chloro-4-methoxyphenyl)methyl]-1-(oxan-4-yl)-5-(trifluoromethyl)benzimidazol-2-one
CID 18509884
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
[2-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]cyclopentyl] acetate
CID 18509864
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
CID 18509734
4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 25253655
6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
CID 151559568
2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate
CID 138734155
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)-2-oxobenzimidazole-5-carbonitrile
CID 18509726

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).