1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C17H21F3N4O3 — CID 166406386

IUPAC1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3nc(C)no3)(C(F)(F)F)C2)CC1
InChIInChI=1S/C17H21F3N4O3/c1-3-13(25)23-7-4-12(5-8-23)14(26)24-9-6-16(10-24,17(18,19)20)15-21-11(2)22-27-15/h3,12H,1,4-10H2,2H3
InChIKeyISDDQZZDCHBYCJ-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.84
Rot. Bonds3

About 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166406386) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166406386
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC Name1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(=O)N2CCC(c3nc(C)no3)(C(F)(F)F)C2)CC1
InChIInChI=1S/C17H21F3N4O3/c1-3-13(25)23-7-4-12(5-8-23)14(26)24-9-6-16(10-24,17(18,19)20)15-21-11(2)22-27-15/h3,12H,1,4-10H2,2H3
InChIKeyISDDQZZDCHBYCJ-UHFFFAOYSA-N
XLogP1.84
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166406386) is 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3nc(C)no3)(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ISDDQZZDCHBYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-3-13(25)23-7-4-12(5-8-23)14(26)24-9-6-16(10-24,17(18,19)20)15-21-11(2)22-27-15/h3,12H,1,4-10H2,2H3.
What are the key properties of 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 386.37 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166406386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).