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

C32H42F6N4 — CID 145056525

IUPAC2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
SMILESCC.[H]/N=C(\N)N1CCCC1/C(=N\C(=C/CC)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C30H36F6N4.C2H6/c1-4-7-25(39-27(19(3)5-2)26-8-6-17-40(26)28(37)38)22-14-13-21(24(18-22)30(34,35)36)12-9-20-10-15-23(16-11-20)29(31,32)33;1-2/h7,10-11,13-16,18-19,26H,4-6,8-9,12,17H2,1-3H3,(H3,37,38);1-2H3/b25-7-,39-27-;
InChIKeyCSGPSBMHEIDQNM-ABSLGABKSA-N
MW596.70 g/mol
LogP9.13
Rot. Bonds9

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

2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane (PubChem CID 145056525) has the molecular formula C32H42F6N4 and a molecular weight of 596.70 g/mol. Its IUPAC name is 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane.

Molecular Properties

Compound Name2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
PubChem CID145056525
Molecular FormulaC32H42F6N4
Molecular Weight596.70 g/mol
Exact Mass596.33
IUPAC Name2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
SMILESCC.[H]/N=C(\N)N1CCCC1/C(=N\C(=C/CC)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1)C(C)CC
InChIInChI=1S/C30H36F6N4.C2H6/c1-4-7-25(39-27(19(3)5-2)26-8-6-17-40(26)28(37)38)22-14-13-21(24(18-22)30(34,35)36)12-9-20-10-15-23(16-11-20)29(31,32)33;1-2/h7,10-11,13-16,18-19,26H,4-6,8-9,12,17H2,1-3H3,(H3,37,38);1-2H3/b25-7-,39-27-;
InChIKeyCSGPSBMHEIDQNM-ABSLGABKSA-N
XLogP9.13
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 59.13
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-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane?
The IUPAC name of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane (CID 145056525) is 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane.
What is the SMILES notation for 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane?
The canonical SMILES for 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane is CC.[H]/N=C(\N)N1CCCC1/C(=N\C(=C/CC)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1)C(C)CC.
What is the InChIKey of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane?
The InChIKey is CSGPSBMHEIDQNM-ABSLGABKSA-N. The full InChI is InChI=1S/C30H36F6N4.C2H6/c1-4-7-25(39-27(19(3)5-2)26-8-6-17-40(26)28(37)38)22-14-13-21(24(18-22)30(34,35)36)12-9-20-10-15-23(16-11-20)29(31,32)33;1-2/h7,10-11,13-16,18-19,26H,4-6,8-9,12,17H2,1-3H3,(H3,37,38);1-2H3/b25-7-,39-27-;.
What are the key properties of 2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane?
2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane has a molecular weight of 596.70 g/mol, XLogP of 9.13, 9 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-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane is sourced from PubChem (CID 145056525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).