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

C24H31F3N2O — CID 131981613

IUPACmethyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCC2=CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H31F3N2O/c1-3-21(29-23(30-2)22-10-7-15-28-22)19-14-13-18(20(16-19)24(25,26)27)12-11-17-8-5-4-6-9-17/h3,8,13-14,16,22,28H,4-7,9-12,15H2,1-2H3/b21-3-,29-23-
InChIKeyGMGBDAPOKBJJEH-VKJJBXTISA-N
MW420.52 g/mol
LogP6.30
Rot. Bonds6

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

methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981613) has the molecular formula C24H31F3N2O and a molecular weight of 420.52 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981613
Molecular FormulaC24H31F3N2O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Namemethyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCC2=CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H31F3N2O/c1-3-21(29-23(30-2)22-10-7-15-28-22)19-14-13-18(20(16-19)24(25,26)27)12-11-17-8-5-4-6-9-17/h3,8,13-14,16,22,28H,4-7,9-12,15H2,1-2H3/b21-3-,29-23-
InChIKeyGMGBDAPOKBJJEH-VKJJBXTISA-N
XLogP6.30
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981613) is methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1)c1ccc(CCC2=CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is GMGBDAPOKBJJEH-VKJJBXTISA-N. The full InChI is InChI=1S/C24H31F3N2O/c1-3-21(29-23(30-2)22-10-7-15-28-22)19-14-13-18(20(16-19)24(25,26)27)12-11-17-8-5-4-6-9-17/h3,8,13-14,16,22,28H,4-7,9-12,15H2,1-2H3/b21-3-,29-23-.
What are the key properties of methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 420.52 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).