6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C12H19F3N2O2S — CID 116627631

IUPAC6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCCC1NC(=O)C(C)(C)N(CCSC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2S/c1-4-5-8-9(18)17(6-7-20-12(13,14)15)11(2,3)10(19)16-8/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyZQMDETKHBRDPLA-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.15
Rot. Bonds5

About 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627631) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627631
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCCC1NC(=O)C(C)(C)N(CCSC(F)(F)F)C1=O
InChIInChI=1S/C12H19F3N2O2S/c1-4-5-8-9(18)17(6-7-20-12(13,14)15)11(2,3)10(19)16-8/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyZQMDETKHBRDPLA-UHFFFAOYSA-N
XLogP2.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclo(L-leucyl-L-methionyl)
CID 14482358
3-methyl-5-oxo-N-propan-2-yl-4-(2,2,2-trifluoroethyl)thiomorpholine-3-carboxamide
CID 53383071
N-methyl-2-[4-[[2-(trifluoromethylsulfanyl)acetyl]amino]piperidin-1-yl]acetamide
CID 38441371
2,2,2-trifluoro-N-[(7R)-7-methyl-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]acetamide
CID 54493766
(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939583
(2S)-2-(2-piperidin-1-ylethylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939584
N-[(2R)-3-(3-aminopropylsulfanyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 70085462
2-acetamido-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
CID 123961001
3,3-dimethyl-6-(2,2,2-trifluoroethylamino)-6,7,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166494915
(2R)-5-methylsulfanyl-N-[3-(trifluoromethoxy)propyl]piperidine-2-carboxamide
CID 167035017
S-[2-[[(3S)-1-tert-butyl-5,5-difluoropiperidin-3-yl]amino]-2-oxoethyl] ethanethioate
CID 176340320
N-tert-butyl-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanamide
CID 60587391

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627631) is 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CCCC1NC(=O)C(C)(C)N(CCSC(F)(F)F)C1=O.
What is the InChIKey of 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is ZQMDETKHBRDPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-4-5-8-9(18)17(6-7-20-12(13,14)15)11(2,3)10(19)16-8/h8H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 312.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).