5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide

C17H18ClFN4O3 — CID 666851

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C17H18ClFN4O3/c18-12-4-1-5-13(19)11(12)10-14-21-22-17(26-14)16(25)20-7-3-9-23-8-2-6-15(23)24/h1,4-5H,2-3,6-10H2,(H,20,25)
InChIKeyTZIRVRHHWGNQBO-UHFFFAOYSA-N
MW380.81 g/mol
LogP2.20
Rot. Bonds7

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 666851) has the molecular formula C17H18ClFN4O3 and a molecular weight of 380.81 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID666851
Molecular FormulaC17H18ClFN4O3
Molecular Weight380.81 g/mol
Exact Mass380.11
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1nnc(Cc2c(F)cccc2Cl)o1
InChIInChI=1S/C17H18ClFN4O3/c18-12-4-1-5-13(19)11(12)10-14-21-22-17(26-14)16(25)20-7-3-9-23-8-2-6-15(23)24/h1,4-5H,2-3,6-10H2,(H,20,25)
InChIKeyTZIRVRHHWGNQBO-UHFFFAOYSA-N
XLogP2.20
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorobenzyl)-N-phenethyl-1,3,4-oxadiazole-2-carboxamide
CID 16017897
5-(2-chloro-6-fluorobenzyl)-N-(3-hydroxypropyl)-1,3,4-oxadiazole-2-carboxamide
CID 2036928
5-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 5307871
5-[(4-chlorophenyl)methyl]-N-cycloheptyl-1,3,4-oxadiazole-2-carboxamide
CID 5308953
5-[(4-chlorophenyl)methyl]-N-(3-methylbutyl)-1,3,4-oxadiazole-2-carboxamide
CID 6621783
N-[3-(4-benzylpiperazin-1-yl)propyl]-5-[(2-chloro-6-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 667124
5-[(4-chlorophenyl)methyl]-N-(2-methylcyclohexyl)-1,3,4-oxadiazole-2-carboxamide
CID 5309586
N-[(2-chlorophenyl)methyl]-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 15989831
N-[(2-chlorophenyl)methyl]-5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 16017903
5-(2-chloro-6-fluorobenzyl)-N-(3-(4-methylpiperazin-1-yl)propyl)-1,3,4-oxadiazole-2-carboxamide
CID 2038766
5-(4-chlorobenzyl)-N-(1-methyl-3-phenyl-propyl)-1,3,4-oxadiazole-2-carboxamide
CID 9550460
5-[(4-chlorophenyl)methyl]-N-methyl-1,3,4-oxadiazole-2-carboxamide
CID 9550787

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide (CID 666851) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide is O=C(NCCCN1CCCC1=O)c1nnc(Cc2c(F)cccc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is TZIRVRHHWGNQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O3/c18-12-4-1-5-13(19)11(12)10-14-21-22-17(26-14)16(25)20-7-3-9-23-8-2-6-15(23)24/h1,4-5H,2-3,6-10H2,(H,20,25).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 380.81 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 666851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).