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

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

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane (PubChem CID 145056855) has the molecular formula C33H47F3N4 and a molecular weight of 556.76 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;ethane.

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;ethane
PubChem CID	145056855
Molecular Formula	C33H47F3N4
Molecular Weight	556.76 g/mol
Exact Mass	556.38
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;ethane
SMILES	CC.[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.C2H6/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;1-2/h7,11-14,17-18,20-21,28H,5-6,8-10,15-16,19H2,1-4H3,(H3,35,36);1-2H3/b27-7-,37-29-;
InChIKey	VXXSACINWSXHHI-VBIUSHROSA-N
XLogP	8.68
TPSA	65.47 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	8.68
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'}

Related Compounds

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;ethane?

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;ethane (CID 145056855) is 2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane.

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;ethane?

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;ethane is CC.[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;ethane?

The InChIKey is VXXSACINWSXHHI-VBIUSHROSA-N. The full InChI is InChI=1S/C31H41F3N4.C2H6/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;1-2/h7,11-14,17-18,20-21,28H,5-6,8-10,15-16,19H2,1-4H3,(H3,35,36);1-2H3/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;ethane?

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane has a molecular weight of 556.76 g/mol, XLogP of 8.68, 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;ethane is sourced from PubChem (CID 145056855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).