N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide

C16H23F3N4O3S — CID 51927993

IUPACN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCC[C@H](C(F)(F)F)C2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H23F3N4O3S/c1-11-7-14(23(21-11)13-4-6-27(25,26)10-13)20-15(24)9-22-5-2-3-12(8-22)16(17,18)19/h7,12-13H,2-6,8-10H2,1H3,(H,20,24)/t12-,13-/m0/s1
InChIKeyLRURUZCGUCAQGJ-STQMWFEESA-N
MW408.45 g/mol
LogP1.76
Rot. Bonds4

About N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide (PubChem CID 51927993) has the molecular formula C16H23F3N4O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
PubChem CID51927993
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC NameN-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
SMILESCc1cc(NC(=O)CN2CCC[C@H](C(F)(F)F)C2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H23F3N4O3S/c1-11-7-14(23(21-11)13-4-6-27(25,26)10-13)20-15(24)9-22-5-2-3-12(8-22)16(17,18)19/h7,12-13H,2-6,8-10H2,1H3,(H,20,24)/t12-,13-/m0/s1
InChIKeyLRURUZCGUCAQGJ-STQMWFEESA-N
XLogP1.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylpyrazol-3-yl)-2-thiomorpholin-4-ylacetamide
CID 45826823
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CID 133117682
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfonyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543522
(2S,4R)-N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 59543815
N-(1-cyanocyclopropyl)-4-(cyclopropylmethylsulfonyl)-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 72322248
(2S,4R)-N-(1-cyanocyclopropyl)-4-methylsulfinyl-1-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 89864850
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 36105571
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 36105576
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 43036324
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
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 45861415
1-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56249900

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide (CID 51927993) is N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide is Cc1cc(NC(=O)CN2CCC[C@H](C(F)(F)F)C2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide?
The InChIKey is LRURUZCGUCAQGJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-11-7-14(23(21-11)13-4-6-27(25,26)10-13)20-15(24)9-22-5-2-3-12(8-22)16(17,18)19/h7,12-13H,2-6,8-10H2,1H3,(H,20,24)/t12-,13-/m0/s1.
What are the key properties of N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide?
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide has a molecular weight of 408.45 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 51927993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).