bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

C36H46F6N2O6 — CID 57203228

IUPACbis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
SMILESCC(CC(N)OC(=O)C(=O)OC(N)CC(C)(Oc1ccc(C(F)(F)F)cc1)C1CCCCC1)(Oc1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C36H46F6N2O6/c1-33(23-9-5-3-6-10-23,49-27-17-13-25(14-18-27)35(37,38)39)21-29(43)47-31(45)32(46)48-30(44)22-34(2,24-11-7-4-8-12-24)50-28-19-15-26(16-20-28)36(40,41)42/h13-20,23-24,29-30H,3-12,21-22,43-44H2,1-2H3
InChIKeyGTLRHKICFYENMH-UHFFFAOYSA-N
MW716.76 g/mol
LogP8.30
Rot. Bonds12

About bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (PubChem CID 57203228) has the molecular formula C36H46F6N2O6 and a molecular weight of 716.76 g/mol. Its IUPAC name is bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.

Molecular Properties

Compound Namebis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
PubChem CID57203228
Molecular FormulaC36H46F6N2O6
Molecular Weight716.76 g/mol
Exact Mass716.33
IUPAC Namebis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
SMILESCC(CC(N)OC(=O)C(=O)OC(N)CC(C)(Oc1ccc(C(F)(F)F)cc1)C1CCCCC1)(Oc1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C36H46F6N2O6/c1-33(23-9-5-3-6-10-23,49-27-17-13-25(14-18-27)35(37,38)39)21-29(43)47-31(45)32(46)48-30(44)22-34(2,24-11-7-4-8-12-24)50-28-19-15-26(16-20-28)36(40,41)42/h13-20,23-24,29-30H,3-12,21-22,43-44H2,1-2H3
InChIKeyGTLRHKICFYENMH-UHFFFAOYSA-N
XLogP8.30
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.76
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate with MolForge

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

Launch Full Analysis

Related Compounds

2-O-[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] 1-O-methyl oxalate
CID 57107865
2-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57168182
2-O-[1-amino-3-(4-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57202740
Bis[1-(dimethylamino)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] oxalate
CID 57217475
Bis[2-benzyl-1-(dimethylamino)-3-[4-(trifluoromethyl)phenoxy]propyl] oxalate
CID 57225825
Bis[1-amino-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] oxalate
CID 57275012
2-O-[1-amino-3-(3-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57300435
Bis[1-amino-2-benzyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
CID 57305208
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 66618758
bis[1-amino-3-(4-fluorophenoxy)-3-phenylpropyl] (Z)-but-2-enedioate
CID 70052474
Bis[1-amino-3-(3-fluorophenoxy)-3-phenylpropyl] oxalate
CID 70053757
Bis[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] oxalate
CID 70053945

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The IUPAC name of bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (CID 57203228) is bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.
What is the SMILES notation for bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The canonical SMILES for bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is CC(CC(N)OC(=O)C(=O)OC(N)CC(C)(Oc1ccc(C(F)(F)F)cc1)C1CCCCC1)(Oc1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The InChIKey is GTLRHKICFYENMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F6N2O6/c1-33(23-9-5-3-6-10-23,49-27-17-13-25(14-18-27)35(37,38)39)21-29(43)47-31(45)32(46)48-30(44)22-34(2,24-11-7-4-8-12-24)50-28-19-15-26(16-20-28)36(40,41)42/h13-20,23-24,29-30H,3-12,21-22,43-44H2,1-2H3.
What are the key properties of bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate has a molecular weight of 716.76 g/mol, XLogP of 8.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-3-cyclohexyl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is sourced from PubChem (CID 57203228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).