methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate

C12H16F6N2O3 — CID 170587448

IUPACmethyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16F6N2O3/c1-23-8(21)6-19-9(22)10(12(16,17)18)2-4-20(5-3-10)7-11(13,14)15/h2-7H2,1H3,(H,19,22)
InChIKeySFMKVXBJBPRXHD-UHFFFAOYSA-N
MW350.26 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate

methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate (PubChem CID 170587448) has the molecular formula C12H16F6N2O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
PubChem CID170587448
Molecular FormulaC12H16F6N2O3
Molecular Weight350.26 g/mol
Exact Mass350.11
IUPAC Namemethyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H16F6N2O3/c1-23-8(21)6-19-9(22)10(12(16,17)18)2-4-20(5-3-10)7-11(13,14)15/h2-7H2,1H3,(H,19,22)
InChIKeySFMKVXBJBPRXHD-UHFFFAOYSA-N
XLogP1.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate (CID 170587448) is methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate is COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
The InChIKey is SFMKVXBJBPRXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6N2O3/c1-23-8(21)6-19-9(22)10(12(16,17)18)2-4-20(5-3-10)7-11(13,14)15/h2-7H2,1H3,(H,19,22).
What are the key properties of methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate has a molecular weight of 350.26 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 170587448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).