N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C23H24F4N4O4S — CID 25074114

IUPACN-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H24F4N4O4S/c1-15(32)28-14-18-13-21(29-35-18)16-2-7-22(20(24)12-16)30-8-10-31(11-9-30)36(33,34)19-5-3-17(4-6-19)23(25,26)27/h2-7,12,18H,8-11,13-14H2,1H3,(H,28,32)
InChIKeySSCLWXZBOJRZMO-UHFFFAOYSA-N
MW528.53 g/mol
LogP2.98
Rot. Bonds6

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

N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 25074114) has the molecular formula C23H24F4N4O4S and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID25074114
Molecular FormulaC23H24F4N4O4S
Molecular Weight528.53 g/mol
Exact Mass528.15
IUPAC NameN-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H24F4N4O4S/c1-15(32)28-14-18-13-21(29-35-18)16-2-7-22(20(24)12-16)30-8-10-31(11-9-30)36(33,34)19-5-3-17(4-6-19)23(25,26)27/h2-7,12,18H,8-11,13-14H2,1H3,(H,28,32)
InChIKeySSCLWXZBOJRZMO-UHFFFAOYSA-N
XLogP2.98
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46928490
N-[[3-[3-fluoro-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25069714
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
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
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200347
N-[[3-[3-fluoro-4-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25252777
N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46870935
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 135923255
1-(2,4-difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3807892
N-[[(5S)-3-[4-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10051293

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 25074114) is N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-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-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is SSCLWXZBOJRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O4S/c1-15(32)28-14-18-13-21(29-35-18)16-2-7-22(20(24)12-16)30-8-10-31(11-9-30)36(33,34)19-5-3-17(4-6-19)23(25,26)27/h2-7,12,18H,8-11,13-14H2,1H3,(H,28,32).
What are the key properties of N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 528.53 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 25074114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).