methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C37H44F6N4O6 — CID 131981325

IUPACmethyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(OC/C=C\c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H44F6N4O6/c1-9-27(24-16-19-29(26(22-24)37(41,42)43)51-21-11-12-23-14-17-25(18-15-23)36(38,39)40)44-30(50-8)28-13-10-20-47(28)31(45-32(48)52-34(2,3)4)46-33(49)53-35(5,6)7/h9,11-12,14-19,22,28H,10,13,20-21H2,1-8H3,(H,45,46,48,49)/b12-11-,27-9-,44-30-
InChIKeyHQQWREGRTSYLNM-IVQJWTKPSA-N
MW754.77 g/mol
LogP9.50
Rot. Bonds7

About methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981325) has the molecular formula C37H44F6N4O6 and a molecular weight of 754.77 g/mol. Its IUPAC name is methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981325
Molecular FormulaC37H44F6N4O6
Molecular Weight754.77 g/mol
Exact Mass754.32
IUPAC Namemethyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(OC/C=C\c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C37H44F6N4O6/c1-9-27(24-16-19-29(26(22-24)37(41,42)43)51-21-11-12-23-14-17-25(18-15-23)36(38,39)40)44-30(50-8)28-13-10-20-47(28)31(45-32(48)52-34(2,3)4)46-33(49)53-35(5,6)7/h9,11-12,14-19,22,28H,10,13,20-21H2,1-8H3,(H,45,46,48,49)/b12-11-,27-9-,44-30-
InChIKeyHQQWREGRTSYLNM-IVQJWTKPSA-N
XLogP9.50
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.77
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981325) is methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(OC/C=C\c2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is HQQWREGRTSYLNM-IVQJWTKPSA-N. The full InChI is InChI=1S/C37H44F6N4O6/c1-9-27(24-16-19-29(26(22-24)37(41,42)43)51-21-11-12-23-14-17-25(18-15-23)36(38,39)40)44-30(50-8)28-13-10-20-47(28)31(45-32(48)52-34(2,3)4)46-33(49)53-35(5,6)7/h9,11-12,14-19,22,28H,10,13,20-21H2,1-8H3,(H,45,46,48,49)/b12-11-,27-9-,44-30-.
What are the key properties of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 754.77 g/mol, XLogP of 9.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).