2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide

C31H41F3N4 — CID 131981480

About 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 131981480) has the molecular formula C31H41F3N4 and a molecular weight of 526.69 g/mol. Its IUPAC name is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
• PubChem CID: 131981480
• Molecular Formula: C31H41F3N4
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.33
• IUPAC Name: 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCCC1/C(=N\C(=C/C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1)C(C)CC
• InChI: InChI=1S/C31H41F3N4/c1-5-9-22-11-13-23(14-12-22)15-16-24-17-18-25(20-26(24)31(32,33)34)27(7-3)37-29(21(4)6-2)28-10-8-19-38(28)30(35)36/h7,11-14,17-18,20-21,28H,5-6,8-10,15-16,19H2,1-4H3,(H3,35,36)/b27-7-,37-29-
• InChIKey: DSECGVOPWMKPBQ-GGPJFTKWSA-N
• XLogP: 7.65
• TPSA: 65.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?

The IUPAC name of 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (CID 131981480) is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide.

What is the SMILES notation for 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?

The canonical SMILES for 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1/C(=N\C(=C/C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1)C(C)CC.

What is the InChIKey of 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?

The InChIKey is DSECGVOPWMKPBQ-GGPJFTKWSA-N. The full InChI is InChI=1S/C31H41F3N4/c1-5-9-22-11-13-23(14-12-22)15-16-24-17-18-25(20-26(24)31(32,33)34)27(7-3)37-29(21(4)6-2)28-10-8-19-38(28)30(35)36/h7,11-14,17-18,20-21,28H,5-6,8-10,15-16,19H2,1-4H3,(H3,35,36)/b27-7-,37-29-.

What are the key properties of 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 526.69 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).