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

C24H21F3N2O3 — CID 42725116

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O3/c1-16(18-6-3-2-4-7-18)29(14-17-10-11-21-22(12-17)32-15-31-21)23(30)28-20-9-5-8-19(13-20)24(25,26)27/h2-13,16H,14-15H2,1H3,(H,28,30)
InChIKeyPWNHGSNOYVTZBG-UHFFFAOYSA-N
MW442.44 g/mol
LogP6.23
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42725116) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID42725116
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N2O3/c1-16(18-6-3-2-4-7-18)29(14-17-10-11-21-22(12-17)32-15-31-21)23(30)28-20-9-5-8-19(13-20)24(25,26)27/h2-13,16H,14-15H2,1H3,(H,28,30)
InChIKeyPWNHGSNOYVTZBG-UHFFFAOYSA-N
XLogP6.23
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylsulfanylphenyl)-1-(1-phenylethyl)urea
CID 42725637
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-(1-phenylethyl)urea
CID 42725590
3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4077906
N-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)pyridine-4-carboxamide
CID 42776672
1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
CID 42697504
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 61182416
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate
CID 166357587
N-(1,3-benzodioxol-5-ylmethyl)-3-nitro-N-(1-phenylethyl)benzamide
CID 42724864

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 42725116) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea is CC(c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PWNHGSNOYVTZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c1-16(18-6-3-2-4-7-18)29(14-17-10-11-21-22(12-17)32-15-31-21)23(30)28-20-9-5-8-19(13-20)24(25,26)27/h2-13,16H,14-15H2,1H3,(H,28,30).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 442.44 g/mol, XLogP of 6.23, 5 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-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42725116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).