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

C18H20ClFN4O3 — CID 142528066

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)c1cn(C2CC(O)C2)nn1
InChIInChI=1S/C18H20ClFN4O3/c1-11(17-9-24(23-22-17)12-6-13(25)7-12)4-5-21-18(26)10-27-14-2-3-15(19)16(20)8-14/h2-3,8-9,12-13,25H,1,4-7,10H2,(H,21,26)
InChIKeyXOFOQSKLMJIDAW-UHFFFAOYSA-N
MW394.83 g/mol
LogP2.36
Rot. Bonds8

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

2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide (PubChem CID 142528066) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide
PubChem CID142528066
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)c1cn(C2CC(O)C2)nn1
InChIInChI=1S/C18H20ClFN4O3/c1-11(17-9-24(23-22-17)12-6-13(25)7-12)4-5-21-18(26)10-27-14-2-3-15(19)16(20)8-14/h2-3,8-9,12-13,25H,1,4-7,10H2,(H,21,26)
InChIKeyXOFOQSKLMJIDAW-UHFFFAOYSA-N
XLogP2.36
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide (CID 142528066) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)c1cn(C2CC(O)C2)nn1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide?
The InChIKey is XOFOQSKLMJIDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c1-11(17-9-24(23-22-17)12-6-13(25)7-12)4-5-21-18(26)10-27-14-2-3-15(19)16(20)8-14/h2-3,8-9,12-13,25H,1,4-7,10H2,(H,21,26).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide has a molecular weight of 394.83 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[1-(3-hydroxycyclobutyl)triazol-4-yl]but-3-enyl]acetamide is sourced from PubChem (CID 142528066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).