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

C18H25F3N3O3S+ — CID 9459828

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-13(17(25)22-15-5-10-28(26,27)12-15)23-6-8-24(9-7-23)16-4-2-3-14(11-16)18(19,20)21/h2-4,11,13,15H,5-10,12H2,1H3,(H,22,25)/p+1/t13-,15-/m0/s1
InChIKeyXLXQMQIPXJWUKY-ZFWWWQNUSA-O
MW420.48 g/mol
LogP0.10
Rot. Bonds4

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

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide (PubChem CID 9459828) has the molecular formula C18H25F3N3O3S+ and a molecular weight of 420.48 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
PubChem CID9459828
Molecular FormulaC18H25F3N3O3S+
Molecular Weight420.48 g/mol
Exact Mass420.16
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3N3O3S/c1-13(17(25)22-15-5-10-28(26,27)12-15)23-6-8-24(9-7-23)16-4-2-3-14(11-16)18(19,20)21/h2-4,11,13,15H,5-10,12H2,1H3,(H,22,25)/p+1/t13-,15-/m0/s1
InChIKeyXLXQMQIPXJWUKY-ZFWWWQNUSA-O
XLogP0.10
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113109725
(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459944
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249256
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9442631
(2S)-2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9442782
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 42921507
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
N-(cyclopropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18124258
N-(4-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547670
(2S)-N-(cyclopentylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459953
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
N-[(2R)-pentan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548238

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide (CID 9459828) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
The InChIKey is XLXQMQIPXJWUKY-ZFWWWQNUSA-O. The full InChI is InChI=1S/C18H24F3N3O3S/c1-13(17(25)22-15-5-10-28(26,27)12-15)23-6-8-24(9-7-23)16-4-2-3-14(11-16)18(19,20)21/h2-4,11,13,15H,5-10,12H2,1H3,(H,22,25)/p+1/t13-,15-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide has a molecular weight of 420.48 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9459828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).