2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine

C23H25F3N6 — CID 142988483

IUPAC2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CN/C(=N/Cc1ccccc1)NC#N)N1CCCC1
InChIInChI=1S/C23H25F3N6/c24-23(25,26)19-10-8-18(9-11-19)21(28)20(32-12-4-5-13-32)15-30-22(31-16-27)29-14-17-6-2-1-3-7-17/h1-3,6-11,20,28H,4-5,12-15H2,(H2,29,30,31)/b28-21+
InChIKeyKHBXFVYDQVNHCB-SGWCAAJKSA-N
MW442.49 g/mol
LogP3.75
Rot. Bonds7

About 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine

2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine (PubChem CID 142988483) has the molecular formula C23H25F3N6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
PubChem CID142988483
Molecular FormulaC23H25F3N6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CN/C(=N/Cc1ccccc1)NC#N)N1CCCC1
InChIInChI=1S/C23H25F3N6/c24-23(25,26)19-10-8-18(9-11-19)21(28)20(32-12-4-5-13-32)15-30-22(31-16-27)29-14-17-6-2-1-3-7-17/h1-3,6-11,20,28H,4-5,12-15H2,(H2,29,30,31)/b28-21+
InChIKeyKHBXFVYDQVNHCB-SGWCAAJKSA-N
XLogP3.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The IUPAC name of 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine (CID 142988483) is 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine.
What is the SMILES notation for 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The canonical SMILES for 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(CN/C(=N/Cc1ccccc1)NC#N)N1CCCC1.
What is the InChIKey of 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The InChIKey is KHBXFVYDQVNHCB-SGWCAAJKSA-N. The full InChI is InChI=1S/C23H25F3N6/c24-23(25,26)19-10-8-18(9-11-19)21(28)20(32-12-4-5-13-32)15-30-22(31-16-27)29-14-17-6-2-1-3-7-17/h1-3,6-11,20,28H,4-5,12-15H2,(H2,29,30,31)/b28-21+.
What are the key properties of 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine has a molecular weight of 442.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine is sourced from PubChem (CID 142988483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).