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

C32H43F3N4 — CID 145056532

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

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 145056532) has the molecular formula C32H43F3N4 and a molecular weight of 540.72 g/mol. Its IUPAC name is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)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-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
• PubChem CID: 145056532
• Molecular Formula: C32H43F3N4
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.34
• IUPAC Name: 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CCCC1/C(=N\C(=C/C)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1)C(C)CC
• InChI: InChI=1S/C32H43F3N4/c1-7-21(3)29(28-10-9-19-39(28)30(36)37)38-27(8-2)24-16-15-23(26(20-24)32(33,34)35)14-11-22-12-17-25(18-13-22)31(4,5)6/h8,12-13,15-18,20-21,28H,7,9-11,14,19H2,1-6H3,(H3,36,37)/b27-8-,38-29-
• InChIKey: UZDICFODCYXWPG-ZCKVXJPNSA-N
• XLogP: 7.99
• TPSA: 65.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	7.99
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-tert-butylphenyl)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-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide (CID 145056532) is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1/C(=N\C(=C/C)c1ccc(CCc2ccc(C(C)(C)C)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-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide?

The InChIKey is UZDICFODCYXWPG-ZCKVXJPNSA-N. The full InChI is InChI=1S/C32H43F3N4/c1-7-21(3)29(28-10-9-19-39(28)30(36)37)38-27(8-2)24-16-15-23(26(20-24)32(33,34)35)14-11-22-12-17-25(18-13-22)31(4,5)6/h8,12-13,15-18,20-21,28H,7,9-11,14,19H2,1-6H3,(H3,36,37)/b27-8-,38-29-.

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

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 540.72 g/mol, XLogP of 7.99, 8 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-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145056532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).