1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea

C12H18F3N5O3 — CID 153146861

IUPAC1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea
SMILESCCNC(=O)Nc1cc(CC(C)NC(=O)NCC(F)(F)F)on1
InChIInChI=1S/C12H18F3N5O3/c1-3-16-10(21)19-9-5-8(23-20-9)4-7(2)18-11(22)17-6-12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,22)(H2,16,19,20,21)
InChIKeyVZSCVAYTOKZCBU-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.61
Rot. Bonds6

About 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea

1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea (PubChem CID 153146861) has the molecular formula C12H18F3N5O3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea
PubChem CID153146861
Molecular FormulaC12H18F3N5O3
Molecular Weight337.30 g/mol
Exact Mass337.14
IUPAC Name1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea
SMILESCCNC(=O)Nc1cc(CC(C)NC(=O)NCC(F)(F)F)on1
InChIInChI=1S/C12H18F3N5O3/c1-3-16-10(21)19-9-5-8(23-20-9)4-7(2)18-11(22)17-6-12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,22)(H2,16,19,20,21)
InChIKeyVZSCVAYTOKZCBU-UHFFFAOYSA-N
XLogP1.61
TPSA108.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea (CID 153146861) is 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea is CCNC(=O)Nc1cc(CC(C)NC(=O)NCC(F)(F)F)on1.
What is the InChIKey of 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea?
The InChIKey is VZSCVAYTOKZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3/c1-3-16-10(21)19-9-5-8(23-20-9)4-7(2)18-11(22)17-6-12(13,14)15/h5,7H,3-4,6H2,1-2H3,(H2,17,18,22)(H2,16,19,20,21).
What are the key properties of 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea?
1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea has a molecular weight of 337.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(2,2,2-trifluoroethylcarbamoylamino)propyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 153146861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).