Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C₂₅H₃₅F₃N₄O — CID 131981351

About Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981351) has the molecular formula C₂₅H₃₅F₃N₄O and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

• Compound Name: Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• PubChem CID: 131981351
• Molecular Formula: C₂₅H₃₅F₃N₄O
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.28
• IUPAC Name: methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
• SMILES: [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1)OC
• InChI: InChI=1S/C25H35F3N4O/c1-3-21(31-23(33-2)22-10-7-15-32(22)24(29)30)19-14-13-18(20(16-19)25(26,27)28)12-11-17-8-5-4-6-9-17/h3,13-14,16-17,22H,4-12,15H2,1-2H3,(H3,29,30)/b21-3-,31-23-
• InChIKey: WEYZGDZFEKGAMM-IFYXLELASA-N
• XLogP: 5.98
• TPSA: 74.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The IUPAC name of Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981351) is methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

What is the SMILES notation for Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The canonical SMILES for Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1)OC.

What is the InChIKey of Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

The InChIKey is WEYZGDZFEKGAMM-IFYXLELASA-N. The full InChI is InChI=1S/C25H35F3N4O/c1-3-21(31-23(33-2)22-10-7-15-32(22)24(29)30)19-14-13-18(20(16-19)25(26,27)28)12-11-17-8-5-4-6-9-17/h3,13-14,16-17,22H,4-12,15H2,1-2H3,(H3,29,30)/b21-3-,31-23-.

What are the key properties of Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?

Methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 464.58 g/mol, XLogP of 5.98, 6 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-cyclohexylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131981351 — identifiers, structure, computed properties (public domain)

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