N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide

C17H19ClFN3O3 — CID 58332219

IUPACN-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc(OCCCN2CCCC2)no1
InChIInChI=1S/C17H19ClFN3O3/c18-13-10-12(4-5-14(13)19)20-17(23)15-11-16(21-25-15)24-9-3-8-22-6-1-2-7-22/h4-5,10-11H,1-3,6-9H2,(H,20,23)
InChIKeyOKRXTOLEBWZGOE-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.58
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide

N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide (PubChem CID 58332219) has the molecular formula C17H19ClFN3O3 and a molecular weight of 367.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide
PubChem CID58332219
Molecular FormulaC17H19ClFN3O3
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1cc(OCCCN2CCCC2)no1
InChIInChI=1S/C17H19ClFN3O3/c18-13-10-12(4-5-14(13)19)20-17(23)15-11-16(21-25-15)24-9-3-8-22-6-1-2-7-22/h4-5,10-11H,1-3,6-9H2,(H,20,23)
InChIKeyOKRXTOLEBWZGOE-UHFFFAOYSA-N
XLogP3.58
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide (CID 58332219) is N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1cc(OCCCN2CCCC2)no1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide?
The InChIKey is OKRXTOLEBWZGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3/c18-13-10-12(4-5-14(13)19)20-17(23)15-11-16(21-25-15)24-9-3-8-22-6-1-2-7-22/h4-5,10-11H,1-3,6-9H2,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide has a molecular weight of 367.81 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3-pyrrolidin-1-ylpropoxy)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 58332219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).