2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid

C21H25ClN2O3 — CID 25214274

IUPAC2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid
SMILES[2H]c1c([2H])c([2H])c(C([2H])(c2c([2H])c([2H])c(Cl)c([2H])c2[2H])N2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])OCC(=O)O)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D2,11D2,12D2,13D2,14D2,15D2,21D
InChIKeyZKLPARSLTMPFCP-KSSPKQTDSA-N
MW411.03 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid

2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid (PubChem CID 25214274) has the molecular formula C21H25ClN2O3 and a molecular weight of 411.03 g/mol. Its IUPAC name is 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid
PubChem CID25214274
Molecular FormulaC21H25ClN2O3
Molecular Weight411.03 g/mol
Exact Mass410.29
IUPAC Name2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid
SMILES[2H]c1c([2H])c([2H])c(C([2H])(c2c([2H])c([2H])c(Cl)c([2H])c2[2H])N2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])OCC(=O)O)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D2,11D2,12D2,13D2,14D2,15D2,21D
InChIKeyZKLPARSLTMPFCP-KSSPKQTDSA-N
XLogP3.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid with MolForge

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Related Compounds

deuterio 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetate
CID 25213802
2-[2-[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid;dihydrochloride
CID 171394513
2-[[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]acetic acid
CID 169450832
4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid
CID 131708912
2-[2-[4-[(R)-(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CID 76968869
2-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methoxy]acetic acid
CID 18396255
1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine
CID 169439568
2-[1-(4-benzylpiperazin-1-yl)ethoxy]acetic acid
CID 140993599
1-[(4-chlorophenyl)-deuterio-phenylmethyl]-2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazine
CID 46198782
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methoxy]propan-2-one
CID 58692302
1-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-phenylmethyl]-4-(trideuteriomethyl)piperazine
CID 46198438

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid (CID 25214274) is 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid is [2H]c1c([2H])c([2H])c(C([2H])(c2c([2H])c([2H])c(Cl)c([2H])c2[2H])N2C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])OCC(=O)O)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].
What is the InChIKey of 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid?
The InChIKey is ZKLPARSLTMPFCP-KSSPKQTDSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D2,11D2,12D2,13D2,14D2,15D2,21D.
What are the key properties of 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid?
2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid has a molecular weight of 411.03 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-chloro-2,3,5,6-tetradeuteriophenyl)-deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1,2,2-tetradeuterioethoxy]acetic acid is sourced from PubChem (CID 25214274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).