(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide

C13H12ClFN4O2 — CID 120928920

IUPAC(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C13H12ClFN4O2/c14-8-3-1-2-7(4-8)12-17-13(21-18-12)19-6-9(15)5-10(19)11(16)20/h1-4,9-10H,5-6H2,(H2,16,20)/t9-,10+/m1/s1
InChIKeyLRNSTCAVBSJVFK-ZJUUUORDSA-N
MW310.72 g/mol
LogP1.79
Rot. Bonds3

About (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 120928920) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID120928920
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C13H12ClFN4O2/c14-8-3-1-2-7(4-8)12-17-13(21-18-12)19-6-9(15)5-10(19)11(16)20/h1-4,9-10H,5-6H2,(H2,16,20)/t9-,10+/m1/s1
InChIKeyLRNSTCAVBSJVFK-ZJUUUORDSA-N
XLogP1.79
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide (CID 120928920) is (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](F)CN1c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LRNSTCAVBSJVFK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c14-8-3-1-2-7(4-8)12-17-13(21-18-12)19-6-9(15)5-10(19)11(16)20/h1-4,9-10H,5-6H2,(H2,16,20)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 310.72 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 120928920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).