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

C34H49F3N4 — CID 145056531

IUPAC2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
SMILESCC.[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
InChIInChI=1S/C32H43F3N4.C2H6/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;1-2/h8,12-13,15-18,20-21,28H,7,9-11,14,19H2,1-6H3,(H3,36,37);1-2H3/b27-8-,38-29-;
InChIKeyYFLGKYBPJKZLDP-VOUFEUNJSA-N
MW570.79 g/mol
LogP9.02
Rot. Bonds8

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;ethane

2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane (PubChem CID 145056531) has the molecular formula C34H49F3N4 and a molecular weight of 570.79 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;ethane.

Molecular Properties

Compound Name2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
PubChem CID145056531
Molecular FormulaC34H49F3N4
Molecular Weight570.79 g/mol
Exact Mass570.39
IUPAC Name2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
SMILESCC.[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
InChIInChI=1S/C32H43F3N4.C2H6/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;1-2/h8,12-13,15-18,20-21,28H,7,9-11,14,19H2,1-6H3,(H3,36,37);1-2H3/b27-8-,38-29-;
InChIKeyYFLGKYBPJKZLDP-VOUFEUNJSA-N
XLogP9.02
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.79
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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;ethane?
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;ethane (CID 145056531) 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;ethane.
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;ethane?
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;ethane is CC.[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;ethane?
The InChIKey is YFLGKYBPJKZLDP-VOUFEUNJSA-N. The full InChI is InChI=1S/C32H43F3N4.C2H6/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;1-2/h8,12-13,15-18,20-21,28H,7,9-11,14,19H2,1-6H3,(H3,36,37);1-2H3/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;ethane?
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane has a molecular weight of 570.79 g/mol, XLogP of 9.02, 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;ethane is sourced from PubChem (CID 145056531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).