1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea

C21H22F2N4O2 — CID 56520338

IUPAC1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-12(2)19-26-20(29-27-19)14-7-9-15(10-8-14)25-21(28)24-13(3)11-16-17(22)5-4-6-18(16)23/h4-10,12-13H,11H2,1-3H3,(H2,24,25,28)
InChIKeyRXDODXZOUWHLSF-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.89
Rot. Bonds6

About 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea

1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (PubChem CID 56520338) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
PubChem CID56520338
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-12(2)19-26-20(29-27-19)14-7-9-15(10-8-14)25-21(28)24-13(3)11-16-17(22)5-4-6-18(16)23/h4-10,12-13H,11H2,1-3H3,(H2,24,25,28)
InChIKeyRXDODXZOUWHLSF-UHFFFAOYSA-N
XLogP4.89
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-hydroxypropan-2-yl)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 110933057
1-propan-2-yl-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56825456
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778401
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
1-[2-(2-methylphenyl)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519577
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
N-[3-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]-2-methylpropanamide
CID 55819647
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519322
1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
1-[2-(3-chlorophenoxy)ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56520467
N-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidine-1-carboxamide
CID 52865743

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea (CID 56520338) is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is CC(Cc1c(F)cccc1F)NC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
The InChIKey is RXDODXZOUWHLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-12(2)19-26-20(29-27-19)14-7-9-15(10-8-14)25-21(28)24-13(3)11-16-17(22)5-4-6-18(16)23/h4-10,12-13H,11H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea?
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea has a molecular weight of 400.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea is sourced from PubChem (CID 56520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).