N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C24H26F2N4O3 — CID 25073808

IUPACN-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)c(F)c2)=NO1
InChIInChI=1S/C24H26F2N4O3/c1-16(31)27-15-20-14-22(28-33-20)18-5-6-23(21(26)13-18)29-7-9-30(10-8-29)24(32)12-17-3-2-4-19(25)11-17/h2-6,11,13,20H,7-10,12,14-15H2,1H3,(H,27,31)
InChIKeyCDAYMWUGPKITIN-UHFFFAOYSA-N
MW456.49 g/mol
LogP2.49
Rot. Bonds6

About N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 25073808) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID25073808
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC NameN-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)c(F)c2)=NO1
InChIInChI=1S/C24H26F2N4O3/c1-16(31)27-15-20-14-22(28-33-20)18-5-6-23(21(26)13-18)29-7-9-30(10-8-29)24(32)12-17-3-2-4-19(25)11-17/h2-6,11,13,20H,7-10,12,14-15H2,1H3,(H,27,31)
InChIKeyCDAYMWUGPKITIN-UHFFFAOYSA-N
XLogP2.49
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 25073808) is N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is CDAYMWUGPKITIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-16(31)27-15-20-14-22(28-33-20)18-5-6-23(21(26)13-18)29-7-9-30(10-8-29)24(32)12-17-3-2-4-19(25)11-17/h2-6,11,13,20H,7-10,12,14-15H2,1H3,(H,27,31).
What are the key properties of N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 456.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 25073808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).