1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C18H26F3N5O4S — CID 43062028

IUPAC1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H26F3N5O4S/c1-12-8-15(26(24-12)14-4-7-31(29,30)10-14)23-16(27)9-25-5-2-13(3-6-25)17(28)22-11-18(19,20)21/h8,13-14H,2-7,9-11H2,1H3,(H,22,28)(H,23,27)
InChIKeyADZYDEUMUULODR-UHFFFAOYSA-N
MW465.50 g/mol
LogP0.88
Rot. Bonds6

About 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 43062028) has the molecular formula C18H26F3N5O4S and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID43062028
Molecular FormulaC18H26F3N5O4S
Molecular Weight465.50 g/mol
Exact Mass465.17
IUPAC Name1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCc1cc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H26F3N5O4S/c1-12-8-15(26(24-12)14-4-7-31(29,30)10-14)23-16(27)9-25-5-2-13(3-6-25)17(28)22-11-18(19,20)21/h8,13-14H,2-7,9-11H2,1H3,(H,22,28)(H,23,27)
InChIKeyADZYDEUMUULODR-UHFFFAOYSA-N
XLogP0.88
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetamide
CID 55465671
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 55463949
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-oxa-9-azaspiro[3.6]decan-9-yl)acetamide
CID 139003270
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-indol-1-ylacetamide
CID 52521217
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55560786
2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55468653
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 43062028) is 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is Cc1cc(NC(=O)CN2CCC(C(=O)NCC(F)(F)F)CC2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is ADZYDEUMUULODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O4S/c1-12-8-15(26(24-12)14-4-7-31(29,30)10-14)23-16(27)9-25-5-2-13(3-6-25)17(28)22-11-18(19,20)21/h8,13-14H,2-7,9-11H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 43062028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).