2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate

C17H28F3N3O4 — CID 170058267

IUPAC2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate
SMILESC[C@@H]1CN(C(=O)C(=O)OCC(F)(F)F)[C@@H](C)CN1C(=O)C(C)(C)CN(C)C
InChIInChI=1S/C17H28F3N3O4/c1-11-8-23(15(26)16(3,4)9-21(5)6)12(2)7-22(11)13(24)14(25)27-10-17(18,19)20/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyVJTGYAFOEHWOCQ-NWDGAFQWSA-N
MW395.42 g/mol
LogP1.13
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate (PubChem CID 170058267) has the molecular formula C17H28F3N3O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate
PubChem CID170058267
Molecular FormulaC17H28F3N3O4
Molecular Weight395.42 g/mol
Exact Mass395.20
IUPAC Name2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate
SMILESC[C@@H]1CN(C(=O)C(=O)OCC(F)(F)F)[C@@H](C)CN1C(=O)C(C)(C)CN(C)C
InChIInChI=1S/C17H28F3N3O4/c1-11-8-23(15(26)16(3,4)9-21(5)6)12(2)7-22(11)13(24)14(25)27-10-17(18,19)20/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyVJTGYAFOEHWOCQ-NWDGAFQWSA-N
XLogP1.13
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate (CID 170058267) is 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate is C[C@@H]1CN(C(=O)C(=O)OCC(F)(F)F)[C@@H](C)CN1C(=O)C(C)(C)CN(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is VJTGYAFOEHWOCQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H28F3N3O4/c1-11-8-23(15(26)16(3,4)9-21(5)6)12(2)7-22(11)13(24)14(25)27-10-17(18,19)20/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 395.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[(2S,5R)-4-[3-(dimethylamino)-2,2-dimethylpropanoyl]-2,5-dimethylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 170058267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).