ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate

C24H26F3N3O5 — CID 4167393

IUPACethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F
InChIInChI=1S/C24H26F3N3O5/c1-2-33-22(32)23(24(25,26)27,28-21(31)18-6-4-3-5-7-18)30-12-10-29(11-13-30)15-17-8-9-19-20(14-17)35-16-34-19/h3-9,14H,2,10-13,15-16H2,1H3,(H,28,31)
InChIKeyNXPITLBFXFCJIO-UHFFFAOYSA-N
MW493.48 g/mol
LogP2.78
Rot. Bonds7

About ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate

ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate (PubChem CID 4167393) has the molecular formula C24H26F3N3O5 and a molecular weight of 493.48 g/mol. Its IUPAC name is ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate
PubChem CID4167393
Molecular FormulaC24H26F3N3O5
Molecular Weight493.48 g/mol
Exact Mass493.18
IUPAC Nameethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F
InChIInChI=1S/C24H26F3N3O5/c1-2-33-22(32)23(24(25,26)27,28-21(31)18-6-4-3-5-7-18)30-12-10-29(11-13-30)15-17-8-9-19-20(14-17)35-16-34-19/h3-9,14H,2,10-13,15-16H2,1H3,(H,28,31)
InChIKeyNXPITLBFXFCJIO-UHFFFAOYSA-N
XLogP2.78
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate with MolForge

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Related Compounds

ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46055638
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 16611221
ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 20938529
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
CID 6723606
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate (CID 4167393) is ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate?
The InChIKey is NXPITLBFXFCJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O5/c1-2-33-22(32)23(24(25,26)27,28-21(31)18-6-4-3-5-7-18)30-12-10-29(11-13-30)15-17-8-9-19-20(14-17)35-16-34-19/h3-9,14H,2,10-13,15-16H2,1H3,(H,28,31).
What are the key properties of ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate?
ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate has a molecular weight of 493.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 4167393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).