bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate

C40H40F6N2O6 — CID 118519712

IUPACbis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate
SMILESNC(CCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)OC(=O)/C=C/C(=O)OC(N)CCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C40H40F6N2O6/c41-39(42,43)29-17-21-31(22-18-29)51-33(27-9-3-1-4-10-27)13-7-15-35(47)53-37(49)25-26-38(50)54-36(48)16-8-14-34(28-11-5-2-6-12-28)52-32-23-19-30(20-24-32)40(44,45)46/h1-6,9-12,17-26,33-36H,7-8,13-16,47-48H2/b26-25+/t33-,34-,35?,36?/m1/s1
InChIKeyDFDHLWBWROVBEZ-PHZQPFACSA-N
MW758.76 g/mol
LogP9.22
Rot. Bonds18

About bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate

bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate (PubChem CID 118519712) has the molecular formula C40H40F6N2O6 and a molecular weight of 758.76 g/mol. Its IUPAC name is bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate
PubChem CID118519712
Molecular FormulaC40H40F6N2O6
Molecular Weight758.76 g/mol
Exact Mass758.28
IUPAC Namebis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate
SMILESNC(CCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)OC(=O)/C=C/C(=O)OC(N)CCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C40H40F6N2O6/c41-39(42,43)29-17-21-31(22-18-29)51-33(27-9-3-1-4-10-27)13-7-15-35(47)53-37(49)25-26-38(50)54-36(48)16-8-14-34(28-11-5-2-6-12-28)52-32-23-19-30(20-24-32)40(44,45)46/h1-6,9-12,17-26,33-36H,7-8,13-16,47-48H2/b26-25+/t33-,34-,35?,36?/m1/s1
InChIKeyDFDHLWBWROVBEZ-PHZQPFACSA-N
XLogP9.22
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.76
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate?
The IUPAC name of bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate (CID 118519712) is bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate?
The canonical SMILES for bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate is NC(CCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)OC(=O)/C=C/C(=O)OC(N)CCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate?
The InChIKey is DFDHLWBWROVBEZ-PHZQPFACSA-N. The full InChI is InChI=1S/C40H40F6N2O6/c41-39(42,43)29-17-21-31(22-18-29)51-33(27-9-3-1-4-10-27)13-7-15-35(47)53-37(49)25-26-38(50)54-36(48)16-8-14-34(28-11-5-2-6-12-28)52-32-23-19-30(20-24-32)40(44,45)46/h1-6,9-12,17-26,33-36H,7-8,13-16,47-48H2/b26-25+/t33-,34-,35?,36?/m1/s1.
What are the key properties of bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate?
bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate has a molecular weight of 758.76 g/mol, XLogP of 9.22, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate is sourced from PubChem (CID 118519712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).