ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate

C14H23F5N2O3 — CID 170587441

IUPACethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
SMILESCC.COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1
InChIInChI=1S/C12H17F5N2O3.C2H6/c1-22-9(20)6-18-10(21)11(12(15,16)17)2-4-19(5-3-11)7-8(13)14;1-2/h8H,2-7H2,1H3,(H,18,21);1-2H3
InChIKeyXJCZHALJSIYRMF-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.21
Rot. Bonds5

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

ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate (PubChem CID 170587441) has the molecular formula C14H23F5N2O3 and a molecular weight of 362.34 g/mol. Its IUPAC name is ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
PubChem CID170587441
Molecular FormulaC14H23F5N2O3
Molecular Weight362.34 g/mol
Exact Mass362.16
IUPAC Nameethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate
SMILESCC.COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1
InChIInChI=1S/C12H17F5N2O3.C2H6/c1-22-9(20)6-18-10(21)11(12(15,16)17)2-4-19(5-3-11)7-8(13)14;1-2/h8H,2-7H2,1H3,(H,18,21);1-2H3
InChIKeyXJCZHALJSIYRMF-UHFFFAOYSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
The IUPAC name of ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate (CID 170587441) is ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate is CC.COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1.
What is the InChIKey of ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
The InChIKey is XJCZHALJSIYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5N2O3.C2H6/c1-22-9(20)6-18-10(21)11(12(15,16)17)2-4-19(5-3-11)7-8(13)14;1-2/h8H,2-7H2,1H3,(H,18,21);1-2H3.
What are the key properties of ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate?
ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate has a molecular weight of 362.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 170587441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).