methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C24H33F3N4O — CID 131981266

IUPACmethyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C24H33F3N4O/c1-3-20(30-22(32-2)21-9-6-14-31(21)23(28)29)18-13-12-17(19(15-18)24(25,26)27)11-10-16-7-4-5-8-16/h3,12-13,15-16,21H,4-11,14H2,1-2H3,(H3,28,29)/b20-3-,30-22-
InChIKeyYDSXHGDNVJPBJC-BCGGRKMMSA-N
MW450.55 g/mol
LogP5.59
Rot. Bonds6

About methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981266) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981266
Molecular FormulaC24H33F3N4O
Molecular Weight450.55 g/mol
Exact Mass450.26
IUPAC Namemethyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C24H33F3N4O/c1-3-20(30-22(32-2)21-9-6-14-31(21)23(28)29)18-13-12-17(19(15-18)24(25,26)27)11-10-16-7-4-5-8-16/h3,12-13,15-16,21H,4-11,14H2,1-2H3,(H3,28,29)/b20-3-,30-22-
InChIKeyYDSXHGDNVJPBJC-BCGGRKMMSA-N
XLogP5.59
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981166
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981169
methyl N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
CID 131981173
(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981233
(2R,3S)-3-hydroxy-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981234
methyl N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981322
methyl 1-ethyl-N-[1-[4-pentyl-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidate
CID 131981337
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981349
(2S)-2-[4-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6,7-dihydro-1,3-oxazepin-2-yl]pyrrolidine-1-carboximidamide
CID 131981350
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981351
(2S)-2-[(2E,7E)-3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-oxazocin-8-yl]pyrrolidine-1-carboximidamide
CID 131981419
methyl N-[2-methyl-1-[4-octyl-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981442

Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981266) is methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is YDSXHGDNVJPBJC-BCGGRKMMSA-N. The full InChI is InChI=1S/C24H33F3N4O/c1-3-20(30-22(32-2)21-9-6-14-31(21)23(28)29)18-13-12-17(19(15-18)24(25,26)27)11-10-16-7-4-5-8-16/h3,12-13,15-16,21H,4-11,14H2,1-2H3,(H3,28,29)/b20-3-,30-22-.
What are the key properties of methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 450.55 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).