1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea

C9H12F3N5O2 — CID 102703635

IUPAC1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1nnc(C2CCCN2)o1
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)4-14-7(18)15-8-17-16-6(19-8)5-2-1-3-13-5/h5,13H,1-4H2,(H2,14,15,17,18)
InChIKeyWJHHPSCIYYKJTP-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.18
Rot. Bonds3

About 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea

1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 102703635) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID102703635
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1nnc(C2CCCN2)o1
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)4-14-7(18)15-8-17-16-6(19-8)5-2-1-3-13-5/h5,13H,1-4H2,(H2,14,15,17,18)
InChIKeyWJHHPSCIYYKJTP-UHFFFAOYSA-N
XLogP1.18
TPSA92.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea (CID 102703635) is 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1nnc(C2CCCN2)o1.
What is the InChIKey of 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WJHHPSCIYYKJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c10-9(11,12)4-14-7(18)15-8-17-16-6(19-8)5-2-1-3-13-5/h5,13H,1-4H2,(H2,14,15,17,18).
What are the key properties of 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea?
1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 279.22 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 102703635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).