N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide

C21H23F3N6 — CID 56971261

IUPACN-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIInChI=1S/C21H23F3N6/c22-21(23,24)17-5-3-6-18(15-17)30-13-11-29(12-14-30)10-4-9-27-20(28-16-25)19-7-1-2-8-26-19/h1-3,5-8,15H,4,9-14H2,(H,27,28)
InChIKeyOXXWZHKBQVSZRB-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.13
Rot. Bonds6

About N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide

N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide (PubChem CID 56971261) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide
PubChem CID56971261
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide
SMILESN#CN/C(=N\CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIInChI=1S/C21H23F3N6/c22-21(23,24)17-5-3-6-18(15-17)30-13-11-29(12-14-30)10-4-9-27-20(28-16-25)19-7-1-2-8-26-19/h1-3,5-8,15H,4,9-14H2,(H,27,28)
InChIKeyOXXWZHKBQVSZRB-UHFFFAOYSA-N
XLogP3.13
TPSA67.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The IUPAC name of N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide (CID 56971261) is N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide.
What is the SMILES notation for N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The canonical SMILES for N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide is N#CN/C(=N\CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1.
What is the InChIKey of N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide?
The InChIKey is OXXWZHKBQVSZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c22-21(23,24)17-5-3-6-18(15-17)30-13-11-29(12-14-30)10-4-9-27-20(28-16-25)19-7-1-2-8-26-19/h1-3,5-8,15H,4,9-14H2,(H,27,28).
What are the key properties of N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide?
N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide has a molecular weight of 416.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyridine-2-carboximidamide is sourced from PubChem (CID 56971261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).