methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate

C27H36F3N3O3S — CID 145056582

IUPACmethyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1C(=S)NC(=O)OC(C)(C)C)c1ccc(CCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H36F3N3O3S/c1-6-21(19-14-13-18(12-11-17-9-10-17)20(16-19)27(28,29)30)31-23(35-5)22-8-7-15-33(22)24(37)32-25(34)36-26(2,3)4/h6,13-14,16-17,22H,7-12,15H2,1-5H3,(H,32,34,37)/b21-6-,31-23-
InChIKeyDIXIWBPEDHYUIL-AGBOCUENSA-N
MW539.66 g/mol
LogP6.73
Rot. Bonds6

About methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate

methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate (PubChem CID 145056582) has the molecular formula C27H36F3N3O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate
PubChem CID145056582
Molecular FormulaC27H36F3N3O3S
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC Namemethyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1C(=S)NC(=O)OC(C)(C)C)c1ccc(CCC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C27H36F3N3O3S/c1-6-21(19-14-13-18(12-11-17-9-10-17)20(16-19)27(28,29)30)31-23(35-5)22-8-7-15-33(22)24(37)32-25(34)36-26(2,3)4/h6,13-14,16-17,22H,7-12,15H2,1-5H3,(H,32,34,37)/b21-6-,31-23-
InChIKeyDIXIWBPEDHYUIL-AGBOCUENSA-N
XLogP6.73
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate (CID 145056582) is methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1C(=S)NC(=O)OC(C)(C)C)c1ccc(CCC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate?
The InChIKey is DIXIWBPEDHYUIL-AGBOCUENSA-N. The full InChI is InChI=1S/C27H36F3N3O3S/c1-6-21(19-14-13-18(12-11-17-9-10-17)20(16-19)27(28,29)30)31-23(35-5)22-8-7-15-33(22)24(37)32-25(34)36-26(2,3)4/h6,13-14,16-17,22H,7-12,15H2,1-5H3,(H,32,34,37)/b21-6-,31-23-.
What are the key properties of methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate has a molecular weight of 539.66 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).