methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate

C29H37F3N4O — CID 131981478

IUPACmethyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C29H37F3N4O/c1-4-6-8-20-10-12-21(13-11-20)14-15-22-16-17-23(19-24(22)29(30,31)32)25(5-2)35-27(37-3)26-9-7-18-36(26)28(33)34/h5,10-13,16-17,19,26H,4,6-9,14-15,18H2,1-3H3,(H3,33,34)/b25-5-,35-27-
InChIKeyJLGHKFAXYNODGF-ZUDKRRESSA-N
MW514.64 g/mol
LogP6.60
Rot. Bonds9

About methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate

methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate (PubChem CID 131981478) has the molecular formula C29H37F3N4O and a molecular weight of 514.64 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
PubChem CID131981478
Molecular FormulaC29H37F3N4O
Molecular Weight514.64 g/mol
Exact Mass514.29
IUPAC Namemethyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C29H37F3N4O/c1-4-6-8-20-10-12-21(13-11-20)14-15-22-16-17-23(19-24(22)29(30,31)32)25(5-2)35-27(37-3)26-9-7-18-36(26)28(33)34/h5,10-13,16-17,19,26H,4,6-9,14-15,18H2,1-3H3,(H3,33,34)/b25-5-,35-27-
InChIKeyJLGHKFAXYNODGF-ZUDKRRESSA-N
XLogP6.60
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 56.60
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 N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate (CID 131981478) is methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
The InChIKey is JLGHKFAXYNODGF-ZUDKRRESSA-N. The full InChI is InChI=1S/C29H37F3N4O/c1-4-6-8-20-10-12-21(13-11-20)14-15-22-16-17-23(19-24(22)29(30,31)32)25(5-2)35-27(37-3)26-9-7-18-36(26)28(33)34/h5,10-13,16-17,19,26H,4,6-9,14-15,18H2,1-3H3,(H3,33,34)/b25-5-,35-27-.
What are the key properties of methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate has a molecular weight of 514.64 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate is sourced from PubChem (CID 131981478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).