[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate

C43H43Cl2F3N4O7 — CID 91420955

IUPAC[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
SMILESO=C(COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)OC(=O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C43H43Cl2F3N4O7/c44-35-9-6-31(7-10-35)23-40(54)52-20-16-50(17-21-52)27-33-25-36(45)11-13-38(33)58-29-42(56)59-41(55)28-57-37-12-8-34(43(46,47)48)24-32(37)26-49-14-18-51(19-15-49)39(53)22-30-4-2-1-3-5-30/h1-13,24-25H,14-23,26-29H2
InChIKeyOFUMMFQRUJITES-UHFFFAOYSA-N
MW855.74 g/mol
LogP6.31
Rot. Bonds14

About [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate

[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate (PubChem CID 91420955) has the molecular formula C43H43Cl2F3N4O7 and a molecular weight of 855.74 g/mol. Its IUPAC name is [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
PubChem CID91420955
Molecular FormulaC43H43Cl2F3N4O7
Molecular Weight855.74 g/mol
Exact Mass854.25
IUPAC Name[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
SMILESO=C(COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)OC(=O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C43H43Cl2F3N4O7/c44-35-9-6-31(7-10-35)23-40(54)52-20-16-50(17-21-52)27-33-25-36(45)11-13-38(33)58-29-42(56)59-41(55)28-57-37-12-8-34(43(46,47)48)24-32(37)26-49-14-18-51(19-15-49)39(53)22-30-4-2-1-3-5-30/h1-13,24-25H,14-23,26-29H2
InChIKeyOFUMMFQRUJITES-UHFFFAOYSA-N
XLogP6.31
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.74
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate (CID 91420955) is [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate is O=C(COc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1)OC(=O)COc1ccc(C(F)(F)F)cc1CN1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate?
The InChIKey is OFUMMFQRUJITES-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43Cl2F3N4O7/c44-35-9-6-31(7-10-35)23-40(54)52-20-16-50(17-21-52)27-33-25-36(45)11-13-38(33)58-29-42(56)59-41(55)28-57-37-12-8-34(43(46,47)48)24-32(37)26-49-14-18-51(19-15-49)39(53)22-30-4-2-1-3-5-30/h1-13,24-25H,14-23,26-29H2.
What are the key properties of [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate?
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate has a molecular weight of 855.74 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 91420955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).