N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide

C17H16ClFN6O2 — CID 166246898

IUPACN-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide
SMILESCCC(C(=O)NC1CCN(c2ccc(Cl)cc2F)C1=O)n1cnc(C#N)n1
InChIInChI=1S/C17H16ClFN6O2/c1-2-13(25-9-21-15(8-20)23-25)16(26)22-12-5-6-24(17(12)27)14-4-3-10(18)7-11(14)19/h3-4,7,9,12-13H,2,5-6H2,1H3,(H,22,26)
InChIKeyRJESVDYAHGTHQG-UHFFFAOYSA-N
MW390.81 g/mol
LogP1.82
Rot. Bonds5

About N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide

N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide (PubChem CID 166246898) has the molecular formula C17H16ClFN6O2 and a molecular weight of 390.81 g/mol. Its IUPAC name is N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide
PubChem CID166246898
Molecular FormulaC17H16ClFN6O2
Molecular Weight390.81 g/mol
Exact Mass390.10
IUPAC NameN-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide
SMILESCCC(C(=O)NC1CCN(c2ccc(Cl)cc2F)C1=O)n1cnc(C#N)n1
InChIInChI=1S/C17H16ClFN6O2/c1-2-13(25-9-21-15(8-20)23-25)16(26)22-12-5-6-24(17(12)27)14-4-3-10(18)7-11(14)19/h3-4,7,9,12-13H,2,5-6H2,1H3,(H,22,26)
InChIKeyRJESVDYAHGTHQG-UHFFFAOYSA-N
XLogP1.82
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide (CID 166246898) is N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide is CCC(C(=O)NC1CCN(c2ccc(Cl)cc2F)C1=O)n1cnc(C#N)n1.
What is the InChIKey of N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide?
The InChIKey is RJESVDYAHGTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O2/c1-2-13(25-9-21-15(8-20)23-25)16(26)22-12-5-6-24(17(12)27)14-4-3-10(18)7-11(14)19/h3-4,7,9,12-13H,2,5-6H2,1H3,(H,22,26).
What are the key properties of N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide?
N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide has a molecular weight of 390.81 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-fluorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 166246898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).