1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine

C17H21F3N4O2 — CID 166238932

IUPAC1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine
SMILESCC(C)Oc1ccc(-c2noc(C3(N)CCN(C)C3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O2/c1-10(2)25-11-4-5-12(13(8-11)17(18,19)20)14-22-15(26-23-14)16(21)6-7-24(3)9-16/h4-5,8,10H,6-7,9,21H2,1-3H3
InChIKeyDFIAMVHHBUGZLZ-UHFFFAOYSA-N
MW370.38 g/mol
LogP3.03
Rot. Bonds4

About 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine

1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine (PubChem CID 166238932) has the molecular formula C17H21F3N4O2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine
PubChem CID166238932
Molecular FormulaC17H21F3N4O2
Molecular Weight370.38 g/mol
Exact Mass370.16
IUPAC Name1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine
SMILESCC(C)Oc1ccc(-c2noc(C3(N)CCN(C)C3)n2)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N4O2/c1-10(2)25-11-4-5-12(13(8-11)17(18,19)20)14-22-15(26-23-14)16(21)6-7-24(3)9-16/h4-5,8,10H,6-7,9,21H2,1-3H3
InChIKeyDFIAMVHHBUGZLZ-UHFFFAOYSA-N
XLogP3.03
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine?
The IUPAC name of 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine (CID 166238932) is 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine is CC(C)Oc1ccc(-c2noc(C3(N)CCN(C)C3)n2)c(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine?
The InChIKey is DFIAMVHHBUGZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2/c1-10(2)25-11-4-5-12(13(8-11)17(18,19)20)14-22-15(26-23-14)16(21)6-7-24(3)9-16/h4-5,8,10H,6-7,9,21H2,1-3H3.
What are the key properties of 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine?
1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine has a molecular weight of 370.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 166238932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).