1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

C13H20F3N3O2 — CID 110869148

IUPAC1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C2CCCN2C(=O)C(F)(F)F)CCN1C
InChIInChI=1S/C13H20F3N3O2/c1-9-8-18(7-6-17(9)2)11(20)10-4-3-5-19(10)12(21)13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyOBVQMSSCOZMERS-UHFFFAOYSA-N
MW307.32 g/mol
LogP0.70
Rot. Bonds1

About 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 110869148) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID110869148
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C2CCCN2C(=O)C(F)(F)F)CCN1C
InChIInChI=1S/C13H20F3N3O2/c1-9-8-18(7-6-17(9)2)11(20)10-4-3-5-19(10)12(21)13(14,15)16/h9-10H,3-8H2,1-2H3
InChIKeyOBVQMSSCOZMERS-UHFFFAOYSA-N
XLogP0.70
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 110869148) is 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC1CN(C(=O)C2CCCN2C(=O)C(F)(F)F)CCN1C.
What is the InChIKey of 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is OBVQMSSCOZMERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-9-8-18(7-6-17(9)2)11(20)10-4-3-5-19(10)12(21)13(14,15)16/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 307.32 g/mol, XLogP of 0.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 110869148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).