bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate

C52H54F6N2O4 — CID 57291524

IUPACbis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate
SMILESCCc1ccccc1C(N)(CCCC(C)c1cc(C(F)(F)F)cc2ccccc12)OC(=O)C(=O)OC(N)(CCCC(C)c1cc(C(F)(F)F)cc2ccccc12)c1ccccc1CC
InChIInChI=1S/C52H54F6N2O4/c1-5-35-19-9-13-25-45(35)49(59,27-15-17-33(3)43-31-39(51(53,54)55)29-37-21-7-11-23-41(37)43)63-47(61)48(62)64-50(60,46-26-14-10-20-36(46)6-2)28-16-18-34(4)44-32-40(52(56,57)58)30-38-22-8-12-24-42(38)44/h7-14,19-26,29-34H,5-6,15-18,27-28,59-60H2,1-4H3
InChIKeyVFTUNKHNDJPGLF-UHFFFAOYSA-N
MW885.00 g/mol
LogP13.11
Rot. Bonds16

About bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate

bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate (PubChem CID 57291524) has the molecular formula C52H54F6N2O4 and a molecular weight of 885.00 g/mol. Its IUPAC name is bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate.

Molecular Properties

Compound Namebis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate
PubChem CID57291524
Molecular FormulaC52H54F6N2O4
Molecular Weight885.00 g/mol
Exact Mass884.40
IUPAC Namebis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate
SMILESCCc1ccccc1C(N)(CCCC(C)c1cc(C(F)(F)F)cc2ccccc12)OC(=O)C(=O)OC(N)(CCCC(C)c1cc(C(F)(F)F)cc2ccccc12)c1ccccc1CC
InChIInChI=1S/C52H54F6N2O4/c1-5-35-19-9-13-25-45(35)49(59,27-15-17-33(3)43-31-39(51(53,54)55)29-37-21-7-11-23-41(37)43)63-47(61)48(62)64-50(60,46-26-14-10-20-36(46)6-2)28-16-18-34(4)44-32-40(52(56,57)58)30-38-22-8-12-24-42(38)44/h7-14,19-26,29-34H,5-6,15-18,27-28,59-60H2,1-4H3
InChIKeyVFTUNKHNDJPGLF-UHFFFAOYSA-N
XLogP13.11
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.00
LogP ≤ 513.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate?
The IUPAC name of bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate (CID 57291524) is bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate.
What is the SMILES notation for bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate?
The canonical SMILES for bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate is CCc1ccccc1C(N)(CCCC(C)c1cc(C(F)(F)F)cc2ccccc12)OC(=O)C(=O)OC(N)(CCCC(C)c1cc(C(F)(F)F)cc2ccccc12)c1ccccc1CC.
What is the InChIKey of bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate?
The InChIKey is VFTUNKHNDJPGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F6N2O4/c1-5-35-19-9-13-25-45(35)49(59,27-15-17-33(3)43-31-39(51(53,54)55)29-37-21-7-11-23-41(37)43)63-47(61)48(62)64-50(60,46-26-14-10-20-36(46)6-2)28-16-18-34(4)44-32-40(52(56,57)58)30-38-22-8-12-24-42(38)44/h7-14,19-26,29-34H,5-6,15-18,27-28,59-60H2,1-4H3.
What are the key properties of bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate?
bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate has a molecular weight of 885.00 g/mol, XLogP of 13.11, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-1-(2-ethylphenyl)-5-[3-(trifluoromethyl)naphthalen-1-yl]hexyl] oxalate is sourced from PubChem (CID 57291524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).