N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide

C26H28F3N3 — CID 131981163

IUPACN'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
SMILESC=C(/N=C(\N)C1CCCN1)c1ccc(C#Cc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N3/c1-17(32-24(30)23-6-5-15-31-23)20-12-11-19(22(16-20)26(27,28)29)10-7-18-8-13-21(14-9-18)25(2,3)4/h8-9,11-14,16,23,31H,1,5-6,15H2,2-4H3,(H2,30,32)
InChIKeyOFXVXKXYVHUDGR-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.48
Rot. Bonds3

About N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide

N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide (PubChem CID 131981163) has the molecular formula C26H28F3N3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
PubChem CID131981163
Molecular FormulaC26H28F3N3
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC NameN'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
SMILESC=C(/N=C(\N)C1CCCN1)c1ccc(C#Cc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N3/c1-17(32-24(30)23-6-5-15-31-23)20-12-11-19(22(16-20)26(27,28)29)10-7-18-8-13-21(14-9-18)25(2,3)4/h8-9,11-14,16,23,31H,1,5-6,15H2,2-4H3,(H2,30,32)
InChIKeyOFXVXKXYVHUDGR-UHFFFAOYSA-N
XLogP5.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
The IUPAC name of N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide (CID 131981163) is N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide is C=C(/N=C(\N)C1CCCN1)c1ccc(C#Cc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
The InChIKey is OFXVXKXYVHUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3/c1-17(32-24(30)23-6-5-15-31-23)20-12-11-19(22(16-20)26(27,28)29)10-7-18-8-13-21(14-9-18)25(2,3)4/h8-9,11-14,16,23,31H,1,5-6,15H2,2-4H3,(H2,30,32).
What are the key properties of N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide has a molecular weight of 439.53 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[2-(4-tert-butylphenyl)ethynyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 131981163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).