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

C13H12F3N3O2 — CID 146438014

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

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

5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 146438014) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID146438014
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(C(F)(F)F)c(N3CCCC3)c2)o1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)9-4-3-8(11-17-18-12(20)21-11)7-10(9)19-5-1-2-6-19/h3-4,7H,1-2,5-6H2,(H,18,20)
InChIKeyAXXFGKUPVHBSDJ-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-[3-(Dimethylamino)phenyl]-1,3,4-oxadiazol-2-ol
CID 137773288
5-(1-Methylindolin-6-yl)-1,3,4-oxadiazol-2-ol
CID 146425077
5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 162676771
5-[4-(3,3-Difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424947
5-[4-Pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146424983
5-[4-(3-Fluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 146425047
5-(3-Morpholino-4-(trifluoromethyl)phenyl)-1,3,4-oxadiazol-2-ol
CID 152020708
1-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 23434227
5-(3-Aminophenyl)-3-(4,4-difluorobut-3-enyl)-1,3,4-oxadiazol-2-one
CID 139972596
N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 139972600
ethyl N-[3-[4-(4,4-difluorobut-3-enyl)-5-oxo-1,3,4-oxadiazol-2-yl]phenyl]carbamate
CID 139972609
N-[(1S,3R)-2,2-dimethyl-3-[[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)anilino]methyl]cyclobutyl]acetamide
CID 150840106

Frequently Asked Questions

What is the IUPAC name of 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 146438014) is 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(C(F)(F)F)c(N3CCCC3)c2)o1.
What is the InChIKey of 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is AXXFGKUPVHBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)9-4-3-8(11-17-18-12(20)21-11)7-10(9)19-5-1-2-6-19/h3-4,7H,1-2,5-6H2,(H,18,20).
What are the key properties of 5-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[3-pyrrolidin-1-yl-4-(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-[3-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 146438014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).