methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate

C18H23ClF3N3O3 — CID 60509558

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)N(C)CC(F)(F)F)CC1
InChIInChI=1S/C18H23ClF3N3O3/c1-23(12-18(20,21)22)15(26)11-24-7-9-25(10-8-24)16(17(27)28-2)13-3-5-14(19)6-4-13/h3-6,16H,7-12H2,1-2H3
InChIKeyIEBUUKQFCPUUAH-UHFFFAOYSA-N
MW421.85 g/mol
LogP2.19
Rot. Bonds6

About methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate (PubChem CID 60509558) has the molecular formula C18H23ClF3N3O3 and a molecular weight of 421.85 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate
PubChem CID60509558
Molecular FormulaC18H23ClF3N3O3
Molecular Weight421.85 g/mol
Exact Mass421.14
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)N(C)CC(F)(F)F)CC1
InChIInChI=1S/C18H23ClF3N3O3/c1-23(12-18(20,21)22)15(26)11-24-7-9-25(10-8-24)16(17(27)28-2)13-3-5-14(19)6-4-13/h3-6,16H,7-12H2,1-2H3
InChIKeyIEBUUKQFCPUUAH-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate (CID 60509558) is methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)N(C)CC(F)(F)F)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate?
The InChIKey is IEBUUKQFCPUUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3N3O3/c1-23(12-18(20,21)22)15(26)11-24-7-9-25(10-8-24)16(17(27)28-2)13-3-5-14(19)6-4-13/h3-6,16H,7-12H2,1-2H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate has a molecular weight of 421.85 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 60509558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).