3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

C13H18F3N3O2 — CID 116703835

IUPAC3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCCOC(c1noc(C2(C(F)(F)F)CCNC2)n1)C1CC1
InChIInChI=1S/C13H18F3N3O2/c1-2-20-9(8-3-4-8)10-18-11(21-19-10)12(13(14,15)16)5-6-17-7-12/h8-9,17H,2-7H2,1H3
InChIKeyMATIQTMJTVYUDY-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.35
Rot. Bonds5

About 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 116703835) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID116703835
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCCOC(c1noc(C2(C(F)(F)F)CCNC2)n1)C1CC1
InChIInChI=1S/C13H18F3N3O2/c1-2-20-9(8-3-4-8)10-18-11(21-19-10)12(13(14,15)16)5-6-17-7-12/h8-9,17H,2-7H2,1H3
InChIKeyMATIQTMJTVYUDY-UHFFFAOYSA-N
XLogP2.35
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 116703835) is 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is CCOC(c1noc(C2(C(F)(F)F)CCNC2)n1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is MATIQTMJTVYUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-20-9(8-3-4-8)10-18-11(21-19-10)12(13(14,15)16)5-6-17-7-12/h8-9,17H,2-7H2,1H3.
What are the key properties of 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 305.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(ethoxy)methyl]-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 116703835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).