N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide

C21H20F2N4O3 — CID 166166928

IUPACN-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
SMILESCC(=O)Nc1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1F
InChIInChI=1S/C21H20F2N4O3/c1-12(28)25-20-16(22)9-13(10-17(20)23)14-3-2-4-15(21(14)29)18-11-19(26-30-18)27-7-5-24-6-8-27/h2-4,9-11,24,29H,5-8H2,1H3,(H,25,28)
InChIKeyRUAYGHBEPOUKSW-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.36
Rot. Bonds4

About N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide

N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide (PubChem CID 166166928) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
PubChem CID166166928
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC NameN-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide
SMILESCC(=O)Nc1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1F
InChIInChI=1S/C21H20F2N4O3/c1-12(28)25-20-16(22)9-13(10-17(20)23)14-3-2-4-15(21(14)29)18-11-19(26-30-18)27-7-5-24-6-8-27/h2-4,9-11,24,29H,5-8H2,1H3,(H,25,28)
InChIKeyRUAYGHBEPOUKSW-UHFFFAOYSA-N
XLogP3.36
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide?
The IUPAC name of N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide (CID 166166928) is N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide.
What is the SMILES notation for N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide?
The canonical SMILES for N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide is CC(=O)Nc1c(F)cc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1F.
What is the InChIKey of N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide?
The InChIKey is RUAYGHBEPOUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-12(28)25-20-16(22)9-13(10-17(20)23)14-3-2-4-15(21(14)29)18-11-19(26-30-18)27-7-5-24-6-8-27/h2-4,9-11,24,29H,5-8H2,1H3,(H,25,28).
What are the key properties of N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide?
N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide has a molecular weight of 414.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide is sourced from PubChem (CID 166166928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).