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

C15H23F5N2O3 — CID 170587742

IUPACmethyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene
SMILESC=CC.COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1
InChIInChI=1S/C12H17F5N2O3.C3H6/c1-22-9(20)6-18-10(21)11(12(15,16)17)2-4-19(5-3-11)7-8(13)14;1-3-2/h8H,2-7H2,1H3,(H,18,21);3H,1H2,2H3
InChIKeyWELWXLVMBXCWPA-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.38
Rot. Bonds5

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

methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene (PubChem CID 170587742) has the molecular formula C15H23F5N2O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene.

Molecular Properties

Compound Namemethyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene
PubChem CID170587742
Molecular FormulaC15H23F5N2O3
Molecular Weight374.35 g/mol
Exact Mass374.16
IUPAC Namemethyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene
SMILESC=CC.COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1
InChIInChI=1S/C12H17F5N2O3.C3H6/c1-22-9(20)6-18-10(21)11(12(15,16)17)2-4-19(5-3-11)7-8(13)14;1-3-2/h8H,2-7H2,1H3,(H,18,21);3H,1H2,2H3
InChIKeyWELWXLVMBXCWPA-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene?
The IUPAC name of methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene (CID 170587742) is methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene.
What is the SMILES notation for methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene?
The canonical SMILES for methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene is C=CC.COC(=O)CNC(=O)C1(C(F)(F)F)CCN(CC(F)F)CC1.
What is the InChIKey of methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene?
The InChIKey is WELWXLVMBXCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5N2O3.C3H6/c1-22-9(20)6-18-10(21)11(12(15,16)17)2-4-19(5-3-11)7-8(13)14;1-3-2/h8H,2-7H2,1H3,(H,18,21);3H,1H2,2H3.
What are the key properties of methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene?
methyl 2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene has a molecular weight of 374.35 g/mol, XLogP of 2.38, 5 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-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]acetate;prop-1-ene is sourced from PubChem (CID 170587742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).