ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate

C22H26ClFN2O3 — CID 32520506

IUPACethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26ClFN2O3/c1-2-29-22(28)21(17-3-7-18(23)8-4-17)26-13-11-25(12-14-26)15-20(27)16-5-9-19(24)10-6-16/h3-10,20-21,27H,2,11-15H2,1H3/t20-,21+/m1/s1
InChIKeyMSRZXJQDVOYUCA-RTWAWAEBSA-N
MW420.91 g/mol
LogP3.43
Rot. Bonds7

About ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate

ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate (PubChem CID 32520506) has the molecular formula C22H26ClFN2O3 and a molecular weight of 420.91 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate
PubChem CID32520506
Molecular FormulaC22H26ClFN2O3
Molecular Weight420.91 g/mol
Exact Mass420.16
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate
SMILESCCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26ClFN2O3/c1-2-29-22(28)21(17-3-7-18(23)8-4-17)26-13-11-25(12-14-26)15-20(27)16-5-9-19(24)10-6-16/h3-10,20-21,27H,2,11-15H2,1H3/t20-,21+/m1/s1
InChIKeyMSRZXJQDVOYUCA-RTWAWAEBSA-N
XLogP3.43
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate (CID 32520506) is ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate is CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C[C@@H](O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate?
The InChIKey is MSRZXJQDVOYUCA-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26ClFN2O3/c1-2-29-22(28)21(17-3-7-18(23)8-4-17)26-13-11-25(12-14-26)15-20(27)16-5-9-19(24)10-6-16/h3-10,20-21,27H,2,11-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate?
ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate has a molecular weight of 420.91 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 32520506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).