N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide

C13H22F3N3O3S — CID 55650484

IUPACN-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CSC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O3S/c1-22-8-2-3-17-11(20)9-18-4-6-19(7-5-18)12(21)10-23-13(14,15)16/h2-10H2,1H3,(H,17,20)
InChIKeyUQJYEHSFUXRQMO-UHFFFAOYSA-N
MW357.40 g/mol
LogP0.54
Rot. Bonds8

About N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide (PubChem CID 55650484) has the molecular formula C13H22F3N3O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide
PubChem CID55650484
Molecular FormulaC13H22F3N3O3S
Molecular Weight357.40 g/mol
Exact Mass357.13
IUPAC NameN-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)CSC(F)(F)F)CC1
InChIInChI=1S/C13H22F3N3O3S/c1-22-8-2-3-17-11(20)9-18-4-6-19(7-5-18)12(21)10-23-13(14,15)16/h2-10H2,1H3,(H,17,20)
InChIKeyUQJYEHSFUXRQMO-UHFFFAOYSA-N
XLogP0.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide (CID 55650484) is N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide is COCCCNC(=O)CN1CCN(C(=O)CSC(F)(F)F)CC1.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is UQJYEHSFUXRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3O3S/c1-22-8-2-3-17-11(20)9-18-4-6-19(7-5-18)12(21)10-23-13(14,15)16/h2-10H2,1H3,(H,17,20).
What are the key properties of N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 357.40 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55650484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).