2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C20H27F3N4O5S — CID 30636345

IUPAC2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@]1(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C20H27F3N4O5S/c1-19(6-11-33(30,31)14-19)25-18(29)13-27-9-7-26(8-10-27)12-17(28)24-15-2-4-16(5-3-15)32-20(21,22)23/h2-5H,6-14H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyZFBODYVKBWLITE-IBGZPJMESA-N
MW492.52 g/mol
LogP0.83
Rot. Bonds7

About 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 30636345) has the molecular formula C20H27F3N4O5S and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID30636345
Molecular FormulaC20H27F3N4O5S
Molecular Weight492.52 g/mol
Exact Mass492.17
IUPAC Name2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESC[C@]1(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CCS(=O)(=O)C1
InChIInChI=1S/C20H27F3N4O5S/c1-19(6-11-33(30,31)14-19)25-18(29)13-27-9-7-26(8-10-27)12-17(28)24-15-2-4-16(5-3-15)32-20(21,22)23/h2-5H,6-14H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyZFBODYVKBWLITE-IBGZPJMESA-N
XLogP0.83
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 34781907
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020912
2-[4-[(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29104833
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 30636345) is 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is C[C@]1(NC(=O)CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is ZFBODYVKBWLITE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27F3N4O5S/c1-19(6-11-33(30,31)14-19)25-18(29)13-27-9-7-26(8-10-27)12-17(28)24-15-2-4-16(5-3-15)32-20(21,22)23/h2-5H,6-14H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 492.52 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 30636345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).