1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea

C19H17F3N2O3 — CID 42723918

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(Cc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)14-3-1-2-4-15(14)23-18(25)24(13-6-7-13)10-12-5-8-16-17(9-12)27-11-26-16/h1-5,8-9,13H,6-7,10-11H2,(H,23,25)
InChIKeyLGVQRURKKHBQNL-UHFFFAOYSA-N
MW378.35 g/mol
LogP4.63
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 42723918) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID42723918
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(Cc1ccc2c(c1)OCO2)C1CC1
InChIInChI=1S/C19H17F3N2O3/c20-19(21,22)14-3-1-2-4-15(14)23-18(25)24(13-6-7-13)10-12-5-8-16-17(9-12)27-11-26-16/h1-5,8-9,13H,6-7,10-11H2,(H,23,25)
InChIKeyLGVQRURKKHBQNL-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(trifluoromethyl)anilino]acetamide
CID 108998849
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
CID 20908077
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-cyclopropylbenzamide
CID 42724637
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711434
1-[(1-benzylpyrrol-2-yl)methyl]-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 3550889
5-(1,3-benzodioxol-5-yloxymethyl)-N-[2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 19463886
3-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-1-(furan-2-ylmethyl)urea
CID 38213350
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-5-(methoxymethyl)thiophene-2-carboxamide
CID 77089381

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea (CID 42723918) is 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N(Cc1ccc2c(c1)OCO2)C1CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is LGVQRURKKHBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c20-19(21,22)14-3-1-2-4-15(14)23-18(25)24(13-6-7-13)10-12-5-8-16-17(9-12)27-11-26-16/h1-5,8-9,13H,6-7,10-11H2,(H,23,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 378.35 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42723918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).