N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C18H20F3N3O5S2 — CID 55820146

IUPACN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCN1C(=O)CSC1=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F3N3O5S2/c19-18(20,21)13-2-1-3-14(10-13)31(28,29)23-7-4-12(5-8-23)16(26)22-6-9-24-15(25)11-30-17(24)27/h1-3,10,12H,4-9,11H2,(H,22,26)
InChIKeyARSNLXZQUPHMOU-UHFFFAOYSA-N
MW479.50 g/mol
LogP1.92
Rot. Bonds6

About N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 55820146) has the molecular formula C18H20F3N3O5S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID55820146
Molecular FormulaC18H20F3N3O5S2
Molecular Weight479.50 g/mol
Exact Mass479.08
IUPAC NameN-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCN1C(=O)CSC1=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H20F3N3O5S2/c19-18(20,21)13-2-1-3-14(10-13)31(28,29)23-7-4-12(5-8-23)16(26)22-6-9-24-15(25)11-30-17(24)27/h1-3,10,12H,4-9,11H2,(H,22,26)
InChIKeyARSNLXZQUPHMOU-UHFFFAOYSA-N
XLogP1.92
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24686101
N-[2-(4-chlorophenoxy)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55372701
1-(benzenesulfonyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
CID 55803251
N-pentan-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 9113986
N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 46570501
N-[(4-nitrophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 60535715
N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 18281480
N-[3-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 55574226
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
N-(2,5-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26086131
N-(4-propylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42237142
1-(4-methylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 26241503

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 55820146) is N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCN1C(=O)CSC1=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is ARSNLXZQUPHMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S2/c19-18(20,21)13-2-1-3-14(10-13)31(28,29)23-7-4-12(5-8-23)16(26)22-6-9-24-15(25)11-30-17(24)27/h1-3,10,12H,4-9,11H2,(H,22,26).
What are the key properties of N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55820146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).