(2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide

C27H34F3N5O — CID 155353239

About (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide

(2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide (PubChem CID 155353239) has the molecular formula C27H34F3N5O and a molecular weight of 501.60 g/mol. Its IUPAC name is (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
• PubChem CID: 155353239
• Molecular Formula: C27H34F3N5O
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.27
• IUPAC Name: (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCC[C@H]1/C=N/C(=N\OC)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H34F3N5O/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-24(21)27(28,29)30)25(34-36-2)33-18-23-7-5-16-35(23)26(31)32/h8-11,14-15,17-18,23H,3-7,12-13,16H2,1-2H3,(H3,31,32)/b33-18+,34-25-/t23-/m0/s1
• InChIKey: JDCBLMXFTJIWNF-FVCMAFBGSA-N
• XLogP: 5.57
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	5.57
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?

The IUPAC name of (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide (CID 155353239) is (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1/C=N/C(=N\OC)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.

What is the InChIKey of (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?

The InChIKey is JDCBLMXFTJIWNF-FVCMAFBGSA-N. The full InChI is InChI=1S/C27H34F3N5O/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-24(21)27(28,29)30)25(34-36-2)33-18-23-7-5-16-35(23)26(31)32/h8-11,14-15,17-18,23H,3-7,12-13,16H2,1-2H3,(H3,31,32)/b33-18+,34-25-/t23-/m0/s1.

What are the key properties of (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide?

(2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide has a molecular weight of 501.60 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).