bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate

C38H34F6N4O6 — CID 88630700

IUPACbis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
SMILESNC(OC(=O)/C=C\C(=O)OC(N)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H34F6N4O6/c39-37(40,41)35(27-17-9-3-10-18-27,23-25-13-5-1-6-14-25)47-33(51)31(45)53-29(49)21-22-30(50)54-32(46)34(52)48-36(38(42,43)44,28-19-11-4-12-20-28)24-26-15-7-2-8-16-26/h1-22,31-32H,23-24,45-46H2,(H,47,51)(H,48,52)/b22-21-
InChIKeyNOXIEJCELWPNTO-DQRAZIAOSA-N
MW756.70 g/mol
LogP4.83
Rot. Bonds14

About bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate

bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate (PubChem CID 88630700) has the molecular formula C38H34F6N4O6 and a molecular weight of 756.70 g/mol. Its IUPAC name is bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
PubChem CID88630700
Molecular FormulaC38H34F6N4O6
Molecular Weight756.70 g/mol
Exact Mass756.24
IUPAC Namebis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
SMILESNC(OC(=O)/C=C\C(=O)OC(N)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C38H34F6N4O6/c39-37(40,41)35(27-17-9-3-10-18-27,23-25-13-5-1-6-14-25)47-33(51)31(45)53-29(49)21-22-30(50)54-32(46)34(52)48-36(38(42,43)44,28-19-11-4-12-20-28)24-26-15-7-2-8-16-26/h1-22,31-32H,23-24,45-46H2,(H,47,51)(H,48,52)/b22-21-
InChIKeyNOXIEJCELWPNTO-DQRAZIAOSA-N
XLogP4.83
TPSA162.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.70
LogP ≤ 54.83
H-Bond Donors ≤ 54
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'}

Analyze bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate with MolForge

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Related Compounds

bis[1-(dimethylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
CID 88631089
bis[1-amino-2-oxo-2-[(1-phenyl-2-thiophen-2-ylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate
CID 67684535
bis[1-amino-2-[[1-(2-chlorophenyl)-2-phenylpropan-2-yl]amino]-2-oxoethyl] (Z)-but-2-enedioate
CID 67712439
(Z)-but-2-enedioic acid;2-(dimethylamino)-N-(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)acetamide
CID 70393278
(Z)-2-[1-(butylamino)-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl]but-2-enedioic acid
CID 70413949
2-pyrrolidin-1-yl-N-(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)acetamide
CID 21277904
2-amino-N-(1,2-diphenylpropan-2-yl)acetamide;but-2-enedioic acid
CID 3088651
methyl (2R)-2-amino-2-benzyl-3,3,3-trifluoropropanoate
CID 10922854
bis[(5R)-1-amino-5-phenyl-5-[4-(trifluoromethyl)phenoxy]pentyl] (E)-but-2-enedioate
CID 118519712
methyl 2-amino-5,5-difluoro-6-phenylhexanoate
CID 66939796
(2R)-2-amino-3-(1,1,2-triphenylethylsulfanyl)propanoic acid
CID 66572322
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate (CID 88630700) is bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate is NC(OC(=O)/C=C\C(=O)OC(N)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F)C(=O)NC(Cc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
The InChIKey is NOXIEJCELWPNTO-DQRAZIAOSA-N. The full InChI is InChI=1S/C38H34F6N4O6/c39-37(40,41)35(27-17-9-3-10-18-27,23-25-13-5-1-6-14-25)47-33(51)31(45)53-29(49)21-22-30(50)54-32(46)34(52)48-36(38(42,43)44,28-19-11-4-12-20-28)24-26-15-7-2-8-16-26/h1-22,31-32H,23-24,45-46H2,(H,47,51)(H,48,52)/b22-21-.
What are the key properties of bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate?
bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate has a molecular weight of 756.70 g/mol, XLogP of 4.83, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-2-oxo-2-[(1,1,1-trifluoro-2,3-diphenylpropan-2-yl)amino]ethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 88630700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).