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

C26H31F3N4O2 — CID 131981353

IUPACmethyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(OC)cc2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C26H31F3N4O2/c1-4-22(32-24(35-3)23-6-5-15-33(23)25(30)31)19-12-11-18(21(16-19)26(27,28)29)10-7-17-8-13-20(34-2)14-9-17/h4,8-9,11-14,16,23H,5-7,10,15H2,1-3H3,(H3,30,31)/b22-4-,32-24-
InChIKeyXKCLSIIZHAWKNT-VHCLMJJJSA-N
MW488.55 g/mol
LogP5.26
Rot. Bonds7

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

methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981353) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981353
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Namemethyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(OC)cc2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C26H31F3N4O2/c1-4-22(32-24(35-3)23-6-5-15-33(23)25(30)31)19-12-11-18(21(16-19)26(27,28)29)10-7-17-8-13-20(34-2)14-9-17/h4,8-9,11-14,16,23H,5-7,10,15H2,1-3H3,(H3,30,31)/b22-4-,32-24-
InChIKeyXKCLSIIZHAWKNT-VHCLMJJJSA-N
XLogP5.26
TPSA83.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981353) is methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(OC)cc2)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is XKCLSIIZHAWKNT-VHCLMJJJSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-4-22(32-24(35-3)23-6-5-15-33(23)25(30)31)19-12-11-18(21(16-19)26(27,28)29)10-7-17-8-13-20(34-2)14-9-17/h4,8-9,11-14,16,23H,5-7,10,15H2,1-3H3,(H3,30,31)/b22-4-,32-24-.
What are the key properties of methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 488.55 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamimidoyl-N-[(Z)-1-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).