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

C22H17F3N2O3 — CID 2160647

IUPAC1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C22H17F3N2O3/c23-21(24,25)22(29-17-13-7-8-14-18(17)30-22)27-20(28)26-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H2,26,27,28)
InChIKeyOHOKBGLOUVXUBX-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.76
Rot. Bonds4

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

1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 2160647) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID2160647
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1
InChIInChI=1S/C22H17F3N2O3/c23-21(24,25)22(29-17-13-7-8-14-18(17)30-22)27-20(28)26-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H2,26,27,28)
InChIKeyOHOKBGLOUVXUBX-UHFFFAOYSA-N
XLogP4.76
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-diphenylpropyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160649
1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756384
1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179235
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
1,1-dicyclohexyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160656
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160645
(4-methylphenyl) N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 680700
N-(benzhydrylcarbamoyl)benzamide
CID 2850647
1-benzhydryl-3-(4-phenylphenyl)urea
CID 108867015
1-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386
N-[4-(benzhydrylcarbamoylamino)phenyl]acetamide
CID 108867378
1-benzhydryl-3-(5-bromofuran-2-yl)urea
CID 108872841

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 2160647) is 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is O=C(NC(c1ccccc1)c1ccccc1)NC1(C(F)(F)F)Oc2ccccc2O1.
What is the InChIKey of 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is OHOKBGLOUVXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c23-21(24,25)22(29-17-13-7-8-14-18(17)30-22)27-20(28)26-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H2,26,27,28).
What are the key properties of 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 414.38 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 2160647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).