1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C24H21F3N2O3 — CID 2160649

IUPAC1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C24H21F3N2O3/c25-23(26,27)24(31-20-13-7-8-14-21(20)32-24)29-22(30)28-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19H,15-16H2,(H2,28,29,30)
InChIKeySEMBVODOXGCZEF-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.20
Rot. Bonds6

About 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160649) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160649
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C24H21F3N2O3/c25-23(26,27)24(31-20-13-7-8-14-21(20)32-24)29-22(30)28-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19H,15-16H2,(H2,28,29,30)
InChIKeySEMBVODOXGCZEF-UHFFFAOYSA-N
XLogP5.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160647
N,N'-bis(3,3-diphenylpropyl)-2,2,3,3-tetrafluorobutanediamide
CID 4162787
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160656
1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179235
1-N,4-N-bis(3,3-diphenylpropyl)benzene-1,4-dicarboxamide
CID 5181795
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
N-(3,3-diphenylpropyl)-3-methylbut-2-enamide
CID 30707802
3-amino-N-(3,3-diphenylpropyl)propanamide
CID 61260173
3,3-diphenylpropylurea;formic acid
CID 157477952
N-[3-(3,3-diphenylpropylcarbamoylamino)phenyl]acetamide
CID 31957316

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160649) is 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NCCC(c1ccccc1)c1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is SEMBVODOXGCZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-23(26,27)24(31-20-13-7-8-14-21(20)32-24)29-22(30)28-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19H,15-16H2,(H2,28,29,30).
What are the key properties of 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 442.44 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).