2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate

C19H23F3N2O3 — CID 169115208

IUPAC2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate
SMILESCC1CN(C(=O)C(=O)OCC(F)(F)F)C(c2ccccc2)CN1C1(C)CC1
InChIInChI=1S/C19H23F3N2O3/c1-13-10-23(16(25)17(26)27-12-19(20,21)22)15(14-6-4-3-5-7-14)11-24(13)18(2)8-9-18/h3-7,13,15H,8-12H2,1-2H3
InChIKeyIJGUXNARUKUGEN-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.92
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate (PubChem CID 169115208) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate
PubChem CID169115208
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate
SMILESCC1CN(C(=O)C(=O)OCC(F)(F)F)C(c2ccccc2)CN1C1(C)CC1
InChIInChI=1S/C19H23F3N2O3/c1-13-10-23(16(25)17(26)27-12-19(20,21)22)15(14-6-4-3-5-7-14)11-24(13)18(2)8-9-18/h3-7,13,15H,8-12H2,1-2H3
InChIKeyIJGUXNARUKUGEN-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate
CID 175924721
2-[(2S,5R)-4,5-dimethyl-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115432
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate;2,2,2-trifluoroethyl 2-[(5S)-2-(3-fluorophenyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 175932562
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
2,2,2-trifluoroethyl 2-phenylpyrrolidine-1-carboxylate
CID 61067662
2-[(2S,5R)-4-acetyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide
CID 169115456
2,2,2-trifluoroethyl 2-[5-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]-2-oxoacetate
CID 169113074
2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetate
CID 175932517
2,2,2-trifluoroethyl 2-[2-(2-ethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114605
2,2,2-trifluoroethyl 2-[(2R,5S)-2-cyclopropyl-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114902
2,2,2-trifluoroethyl 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114001
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(2-methylindazol-5-yl)piperidin-1-yl]-2-oxoacetate
CID 169114017

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate (CID 169115208) is 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate is CC1CN(C(=O)C(=O)OCC(F)(F)F)C(c2ccccc2)CN1C1(C)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is IJGUXNARUKUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c1-13-10-23(16(25)17(26)27-12-19(20,21)22)15(14-6-4-3-5-7-14)11-24(13)18(2)8-9-18/h3-7,13,15H,8-12H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 384.40 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[5-methyl-4-(1-methylcyclopropyl)-2-phenylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169115208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).