N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide

C22H24F3N3O2S — CID 4222798

IUPACN-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24F3N3O2S/c1-16(29)26-20(15-31-19-9-5-6-17(14-19)22(23,24)25)21(30)28-12-10-27(11-13-28)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H,26,29)
InChIKeyNERGGUPQOPVWGD-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.65
Rot. Bonds6

About N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide

N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide (PubChem CID 4222798) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
PubChem CID4222798
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC NameN-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H24F3N3O2S/c1-16(29)26-20(15-31-19-9-5-6-17(14-19)22(23,24)25)21(30)28-12-10-27(11-13-28)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H,26,29)
InChIKeyNERGGUPQOPVWGD-UHFFFAOYSA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
(2R)-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-ol
CID 1476097
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4544086
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
2-acetamido-N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4273202
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
N-[4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylphenyl]acetamide
CID 34786928
[2-oxo-1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] carbamate
CID 175584788
N-[1-morpholin-4-yl-1-oxo-3-(4-phenoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4240193
N-[1-oxo-3-(4-phenoxyphenyl)sulfanyl-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 3558958
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide (CID 4222798) is N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide is CC(=O)NC(CSc1cccc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide?
The InChIKey is NERGGUPQOPVWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c1-16(29)26-20(15-31-19-9-5-6-17(14-19)22(23,24)25)21(30)28-12-10-27(11-13-28)18-7-3-2-4-8-18/h2-9,14,20H,10-13,15H2,1H3,(H,26,29).
What are the key properties of N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide?
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide has a molecular weight of 451.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 4222798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).