1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea

C23H20F2N2O3 — CID 46286172

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C23H20F2N2O3/c24-17-5-1-15(2-6-17)11-20(12-16-3-7-18(25)8-4-16)27-23(28)26-19-9-10-21-22(13-19)30-14-29-21/h1-10,13,20H,11-12,14H2,(H2,26,27,28)
InChIKeyIAJYHEWTXOMDES-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.67
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea (PubChem CID 46286172) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
PubChem CID46286172
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C23H20F2N2O3/c24-17-5-1-15(2-6-17)11-20(12-16-3-7-18(25)8-4-16)27-23(28)26-19-9-10-21-22(13-19)30-14-29-21/h1-10,13,20H,11-12,14H2,(H2,26,27,28)
InChIKeyIAJYHEWTXOMDES-UHFFFAOYSA-N
XLogP4.67
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
CID 46286242
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
CID 46286156
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
CID 92865487
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018483
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
CID 92865489

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea (CID 46286172) is 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea is O=C(Nc1ccc2c(c1)OCO2)NC(Cc1ccc(F)cc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea?
The InChIKey is IAJYHEWTXOMDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c24-17-5-1-15(2-6-17)11-20(12-16-3-7-18(25)8-4-16)27-23(28)26-19-9-10-21-22(13-19)30-14-29-21/h1-10,13,20H,11-12,14H2,(H2,26,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea has a molecular weight of 410.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea is sourced from PubChem (CID 46286172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).