5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

C13H12F3N3O2 — CID 146424983

IUPAC5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-7-8(11-17-18-12(20)21-11)3-4-10(9)19-5-1-2-6-19/h3-4,7H,1-2,5-6H2,(H,18,20)
InChIKeyOGICGQCUDYHBJT-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.65
Rot. Bonds2

About 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 146424983) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID146424983
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)o1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-7-8(11-17-18-12(20)21-11)3-4-10(9)19-5-1-2-6-19/h3-4,7H,1-2,5-6H2,(H,18,20)
InChIKeyOGICGQCUDYHBJT-UHFFFAOYSA-N
XLogP2.65
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-ol
CID 85956355
5-(1-Methylindolin-6-yl)-1,3,4-oxadiazol-2-ol
CID 146425077
5-(1-Methylindolin-5-yl)-1,3,4-oxadiazol-2-ol
CID 146437789
5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 162676771
5-[4-Morpholino-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424925
5-[4-(3,3-Difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424947
5-[4-(3-Fluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146425047
5-(3-(Pyrrolidin-1-yl)-4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-ol
CID 146438014
5-[1-(Cyclopropylmethyl)indolin-5-yl]-1,3,4-oxadiazol-2-ol
CID 146424934
5-(1-Ethylindolin-5-yl)-1,3,4-oxadiazol-2-ol
CID 146424975
5-(1-Isopropylindolin-5-yl)-1,3,4-oxadiazol-2-ol
CID 146438029
5-(1′-Methylspiro[cyclopropane-1,3′-indolin]-5′-yl)-1,3,4-oxadiazol-2-ol
CID 156436936

Frequently Asked Questions

What is the IUPAC name of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 146424983) is 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is OGICGQCUDYHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-7-8(11-17-18-12(20)21-11)3-4-10(9)19-5-1-2-6-19/h3-4,7H,1-2,5-6H2,(H,18,20).
What are the key properties of 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 299.25 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146424983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).