1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea

C19H16F4N2O3 — CID 167926335

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea
SMILESO=C(NCc1ccc2c(c1)OC(F)(F)O2)NC1(c2ccc(F)cc2F)CCC1
InChIInChI=1S/C19H16F4N2O3/c20-12-3-4-13(14(21)9-12)18(6-1-7-18)25-17(26)24-10-11-2-5-15-16(8-11)28-19(22,23)27-15/h2-5,8-9H,1,6-7,10H2,(H2,24,25,26)
InChIKeyRPBMRMMBKNOUQU-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.16
Rot. Bonds4

About 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea

1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea (PubChem CID 167926335) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea
PubChem CID167926335
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea
SMILESO=C(NCc1ccc2c(c1)OC(F)(F)O2)NC1(c2ccc(F)cc2F)CCC1
InChIInChI=1S/C19H16F4N2O3/c20-12-3-4-13(14(21)9-12)18(6-1-7-18)25-17(26)24-10-11-2-5-15-16(8-11)28-19(22,23)27-15/h2-5,8-9H,1,6-7,10H2,(H2,24,25,26)
InChIKeyRPBMRMMBKNOUQU-UHFFFAOYSA-N
XLogP4.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea (CID 167926335) is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea is O=C(NCc1ccc2c(c1)OC(F)(F)O2)NC1(c2ccc(F)cc2F)CCC1.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea?
The InChIKey is RPBMRMMBKNOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c20-12-3-4-13(14(21)9-12)18(6-1-7-18)25-17(26)24-10-11-2-5-15-16(8-11)28-19(22,23)27-15/h2-5,8-9H,1,6-7,10H2,(H2,24,25,26).
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea?
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea has a molecular weight of 396.34 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-3-[1-(2,4-difluorophenyl)cyclobutyl]urea is sourced from PubChem (CID 167926335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).