(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

C18H24F3N3O3S — CID 30958520

IUPAC(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-13(17(25)22-15-4-2-3-14(11-15)18(19,20)21)23-6-8-24(9-7-23)16-5-10-28(26,27)12-16/h2-4,11,13,16H,5-10,12H2,1H3,(H,22,25)/t13-,16-/m0/s1
InChIKeyZESZERCKRJDUIW-BBRMVZONSA-N
MW419.47 g/mol
LogP1.84
Rot. Bonds4

About (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide

(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 30958520) has the molecular formula C18H24F3N3O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID30958520
Molecular FormulaC18H24F3N3O3S
Molecular Weight419.47 g/mol
Exact Mass419.15
IUPAC Name(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-13(17(25)22-15-4-2-3-14(11-15)18(19,20)21)23-6-8-24(9-7-23)16-5-10-28(26,27)12-16/h2-4,11,13,16H,5-10,12H2,1H3,(H,22,25)/t13-,16-/m0/s1
InChIKeyZESZERCKRJDUIW-BBRMVZONSA-N
XLogP1.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78698744
(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide
CID 97067672
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42889908
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
1-(1,1-dioxothiolan-3-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113184836
N-(3-aminophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanamide
CID 43581148
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30739823
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 27378298
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709
N-(3-methylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 42912172
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 30958520) is (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ZESZERCKRJDUIW-BBRMVZONSA-N. The full InChI is InChI=1S/C18H24F3N3O3S/c1-13(17(25)22-15-4-2-3-14(11-15)18(19,20)21)23-6-8-24(9-7-23)16-5-10-28(26,27)12-16/h2-4,11,13,16H,5-10,12H2,1H3,(H,22,25)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 419.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 30958520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).