1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea

C28H24F6N2O5 — CID 72539575

IUPAC1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
SMILESO=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)NC1CCOC1=O
InChIInChI=1S/C28H24F6N2O5/c29-27(30,31)40-21-10-4-8-19(14-21)26(16-18-6-2-1-3-7-18,17-35-25(38)36-23-12-13-39-24(23)37)20-9-5-11-22(15-20)41-28(32,33)34/h1-11,14-15,23H,12-13,16-17H2,(H2,35,36,38)
InChIKeyOXXWJTLUEQXWKY-UHFFFAOYSA-N
MW582.50 g/mol
LogP5.63
Rot. Bonds9

About 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea

1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea (PubChem CID 72539575) has the molecular formula C28H24F6N2O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea.

Molecular Properties

Compound Name1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
PubChem CID72539575
Molecular FormulaC28H24F6N2O5
Molecular Weight582.50 g/mol
Exact Mass582.16
IUPAC Name1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
SMILESO=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)NC1CCOC1=O
InChIInChI=1S/C28H24F6N2O5/c29-27(30,31)40-21-10-4-8-19(14-21)26(16-18-6-2-1-3-7-18,17-35-25(38)36-23-12-13-39-24(23)37)20-9-5-11-22(15-20)41-28(32,33)34/h1-11,14-15,23H,12-13,16-17H2,(H2,35,36,38)
InChIKeyOXXWJTLUEQXWKY-UHFFFAOYSA-N
XLogP5.63
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-2-oxooxolan-3-yl]-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192897
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrrolidine-1-carboxamide
CID 72539559
3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
1-[(1S)-1-(5-iodo-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[(3S)-2-oxooxolan-3-yl]urea
CID 88975007
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1,2-oxazole-5-carboxamide
CID 59192843
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
The IUPAC name of 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea (CID 72539575) is 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea.
What is the SMILES notation for 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
The canonical SMILES for 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea is O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)NC1CCOC1=O.
What is the InChIKey of 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
The InChIKey is OXXWJTLUEQXWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O5/c29-27(30,31)40-21-10-4-8-19(14-21)26(16-18-6-2-1-3-7-18,17-35-25(38)36-23-12-13-39-24(23)37)20-9-5-11-22(15-20)41-28(32,33)34/h1-11,14-15,23H,12-13,16-17H2,(H2,35,36,38).
What are the key properties of 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea?
1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea has a molecular weight of 582.50 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxooxolan-3-yl)-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea is sourced from PubChem (CID 72539575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).