2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide

C18H20ClFN4O2 — CID 167267278

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)c1cn(C2CCC2)nn1
InChIInChI=1S/C18H20ClFN4O2/c1-12(17-10-24(23-22-17)13-3-2-4-13)7-8-21-18(25)11-26-14-5-6-15(19)16(20)9-14/h5-6,9-10,13H,1-4,7-8,11H2,(H,21,25)
InChIKeySUBDZZAHBLDPDR-UHFFFAOYSA-N
MW378.84 g/mol
LogP3.39
Rot. Bonds8

About 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide (PubChem CID 167267278) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide
PubChem CID167267278
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)c1cn(C2CCC2)nn1
InChIInChI=1S/C18H20ClFN4O2/c1-12(17-10-24(23-22-17)13-3-2-4-13)7-8-21-18(25)11-26-14-5-6-15(19)16(20)9-14/h5-6,9-10,13H,1-4,7-8,11H2,(H,21,25)
InChIKeySUBDZZAHBLDPDR-UHFFFAOYSA-N
XLogP3.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide (CID 167267278) is 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)c1cn(C2CCC2)nn1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide?
The InChIKey is SUBDZZAHBLDPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-12(17-10-24(23-22-17)13-3-2-4-13)7-8-21-18(25)11-26-14-5-6-15(19)16(20)9-14/h5-6,9-10,13H,1-4,7-8,11H2,(H,21,25).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide has a molecular weight of 378.84 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-(1-cyclobutyltriazol-4-yl)but-3-enyl]acetamide is sourced from PubChem (CID 167267278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).