N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

C15H18F3N5 — CID 78321251

IUPACN'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESNC(=N\Cc1ccc(C(F)(F)F)cc1)/N=C(\N)N1CC=CCC1
InChIInChI=1S/C15H18F3N5/c16-15(17,18)12-6-4-11(5-7-12)10-21-13(19)22-14(20)23-8-2-1-3-9-23/h1-2,4-7H,3,8-10H2,(H4,19,20,21,22)
InChIKeyMCHVUKVFKJVIFG-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.10
Rot. Bonds2

About N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide

N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (PubChem CID 78321251) has the molecular formula C15H18F3N5 and a molecular weight of 325.34 g/mol. Its IUPAC name is N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
PubChem CID78321251
Molecular FormulaC15H18F3N5
Molecular Weight325.34 g/mol
Exact Mass325.15
IUPAC NameN'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
SMILESNC(=N\Cc1ccc(C(F)(F)F)cc1)/N=C(\N)N1CC=CCC1
InChIInChI=1S/C15H18F3N5/c16-15(17,18)12-6-4-11(5-7-12)10-21-13(19)22-14(20)23-8-2-1-3-9-23/h1-2,4-7H,3,8-10H2,(H4,19,20,21,22)
InChIKeyMCHVUKVFKJVIFG-UHFFFAOYSA-N
XLogP2.10
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The IUPAC name of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide (CID 78321251) is N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide.
What is the SMILES notation for N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The canonical SMILES for N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is NC(=N\Cc1ccc(C(F)(F)F)cc1)/N=C(\N)N1CC=CCC1.
What is the InChIKey of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
The InChIKey is MCHVUKVFKJVIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5/c16-15(17,18)12-6-4-11(5-7-12)10-21-13(19)22-14(20)23-8-2-1-3-9-23/h1-2,4-7H,3,8-10H2,(H4,19,20,21,22).
What are the key properties of N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide?
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide has a molecular weight of 325.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide is sourced from PubChem (CID 78321251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).