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

C23H23ClF4N4O4S — CID 46928490

IUPACN-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H23ClF4N4O4S/c1-14(33)29-13-16-11-21(30-36-16)15-2-5-22(20(25)10-15)31-6-8-32(9-7-31)37(34,35)17-3-4-19(24)18(12-17)23(26,27)28/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,29,33)
InChIKeyKLINSGGYFCJPBU-UHFFFAOYSA-N
MW562.97 g/mol
LogP3.64
Rot. Bonds6

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

N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 46928490) has the molecular formula C23H23ClF4N4O4S and a molecular weight of 562.97 g/mol. Its IUPAC name is N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID46928490
Molecular FormulaC23H23ClF4N4O4S
Molecular Weight562.97 g/mol
Exact Mass562.11
IUPAC NameN-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H23ClF4N4O4S/c1-14(33)29-13-16-11-21(30-36-16)15-2-5-22(20(25)10-15)31-6-8-32(9-7-31)37(34,35)17-3-4-19(24)18(12-17)23(26,27)28/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,29,33)
InChIKeyKLINSGGYFCJPBU-UHFFFAOYSA-N
XLogP3.64
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.97
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253240
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(E)-(5-methylthiophen-2-yl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200508
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141281478
N-[[(5S)-3-[4-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10051293
N-[[(5R)-3-(3,4-difluoro-5-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 10882302
N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25253386

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The IUPAC name of 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) is N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)CC3)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is KLINSGGYFCJPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N4O4S/c1-14(33)29-13-16-11-21(30-36-16)15-2-5-22(20(25)10-15)31-6-8-32(9-7-31)37(34,35)17-3-4-19(24)18(12-17)23(26,27)28/h2-5,10,12,16H,6-9,11,13H2,1H3,(H,29,33).
What are the key properties of N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 562.97 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46928490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).