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

C24H32ClF3N4O — CID 145056495

IUPACmethyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\CCl)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C24H32ClF3N4O/c1-33-22(21-7-4-14-32(21)23(29)30)31-20(12-13-25)18-11-10-17(19(15-18)24(26,27)28)9-8-16-5-2-3-6-16/h10-12,15-16,21H,2-9,13-14H2,1H3,(H3,29,30)/b20-12-,31-22-
InChIKeyIPBVFNTWKOTYAW-WDRWUGKGSA-N
MW484.99 g/mol
LogP5.81
Rot. Bonds7

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

methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 145056495) has the molecular formula C24H32ClF3N4O and a molecular weight of 484.99 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID145056495
Molecular FormulaC24H32ClF3N4O
Molecular Weight484.99 g/mol
Exact Mass484.22
IUPAC Namemethyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILES[H]/N=C(\N)N1CCCC1/C(=N/C(=C\CCl)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1)OC
InChIInChI=1S/C24H32ClF3N4O/c1-33-22(21-7-4-14-32(21)23(29)30)31-20(12-13-25)18-11-10-17(19(15-18)24(26,27)28)9-8-16-5-2-3-6-16/h10-12,15-16,21H,2-9,13-14H2,1H3,(H3,29,30)/b20-12-,31-22-
InChIKeyIPBVFNTWKOTYAW-WDRWUGKGSA-N
XLogP5.81
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 145056495) is methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\CCl)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is IPBVFNTWKOTYAW-WDRWUGKGSA-N. The full InChI is InChI=1S/C24H32ClF3N4O/c1-33-22(21-7-4-14-32(21)23(29)30)31-20(12-13-25)18-11-10-17(19(15-18)24(26,27)28)9-8-16-5-2-3-6-16/h10-12,15-16,21H,2-9,13-14H2,1H3,(H3,29,30)/b20-12-,31-22-.
What are the key properties of methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-carbamimidoyl-N-[(Z)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 484.99 g/mol, XLogP of 5.81, 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)-3-chloro-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).