[2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

C18H23F3N2O3 — CID 67331196

IUPAC[2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC(c1ccc(CN(C)C(=O)COC(=O)C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C18H23F3N2O3/c1-13(23-9-3-4-10-23)15-7-5-14(6-8-15)11-22(2)16(24)12-26-17(25)18(19,20)21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyGYXJTXYQHALWBP-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.91
Rot. Bonds6

About [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67331196) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID67331196
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name[2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCC(c1ccc(CN(C)C(=O)COC(=O)C(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C18H23F3N2O3/c1-13(23-9-3-4-10-23)15-7-5-14(6-8-15)11-22(2)16(24)12-26-17(25)18(19,20)21/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyGYXJTXYQHALWBP-UHFFFAOYSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67331196) is [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is CC(c1ccc(CN(C)C(=O)COC(=O)C(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is GYXJTXYQHALWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-13(23-9-3-4-10-23)15-7-5-14(6-8-15)11-22(2)16(24)12-26-17(25)18(19,20)21/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 372.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[[4-(1-pyrrolidin-1-ylethyl)phenyl]methyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67331196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).