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

C27H33F3N4O — CID 131981473

IUPACmethyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C27H33F3N4O/c1-4-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)27(28,29)30)23(5-2)33-25(35-3)24-7-6-16-34(24)26(31)32/h5,8-11,14-15,17,24H,4,6-7,12-13,16H2,1-3H3,(H3,31,32)/b23-5-,33-25-
InChIKeyLBNURKGRJUGRTR-XZZHIKINSA-N
MW486.58 g/mol
LogP5.82
Rot. Bonds7

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

methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981473) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981473
Molecular FormulaC27H33F3N4O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Namemethyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C27H33F3N4O/c1-4-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)27(28,29)30)23(5-2)33-25(35-3)24-7-6-16-34(24)26(31)32/h5,8-11,14-15,17,24H,4,6-7,12-13,16H2,1-3H3,(H3,31,32)/b23-5-,33-25-
InChIKeyLBNURKGRJUGRTR-XZZHIKINSA-N
XLogP5.82
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.82
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981473) is methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CC)cc2)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is LBNURKGRJUGRTR-XZZHIKINSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-4-18-8-10-19(11-9-18)12-13-20-14-15-21(17-22(20)27(28,29)30)23(5-2)33-25(35-3)24-7-6-16-34(24)26(31)32/h5,8-11,14-15,17,24H,4,6-7,12-13,16H2,1-3H3,(H3,31,32)/b23-5-,33-25-.
What are the key properties of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 486.58 g/mol, XLogP of 5.82, 7 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-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).