N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide

C25H32ClF3N6O2 — CID 155686942

About N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide

N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 155686942) has the molecular formula C25H32ClF3N6O2 and a molecular weight of 541.02 g/mol. Its IUPAC name is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

• Compound Name: N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide
• PubChem CID: 155686942
• Molecular Formula: C25H32ClF3N6O2
• Molecular Weight: 541.02 g/mol
• Exact Mass: 540.22
• IUPAC Name: N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide
• SMILES: C=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1
• InChI: InChI=1S/C25H32ClF3N6O2/c1-31-21-3-6-34(23(36)24(4-2-5-24)35-7-9-37-10-8-35)15-20(21)22(33-16-26)32-14-17-11-18(25(27,28)29)13-19(30)12-17/h11-13H,1-10,14-16,30H2,(H,32,33)
• InChIKey: GSGUUGNALKPFGN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 95.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.02
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The IUPAC name of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 155686942) is N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide.

What is the SMILES notation for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The canonical SMILES for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide is C=NC1=C(/C(=N/Cc2cc(N)cc(C(F)(F)F)c2)NCCl)CN(C(=O)C2(N3CCOCC3)CCC2)CC1.

What is the InChIKey of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide?

The InChIKey is GSGUUGNALKPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF3N6O2/c1-31-21-3-6-34(23(36)24(4-2-5-24)35-7-9-37-10-8-35)15-20(21)22(33-16-26)32-14-17-11-18(25(27,28)29)13-19(30)12-17/h11-13H,1-10,14-16,30H2,(H,32,33).

What are the key properties of N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide?

N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 541.02 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-(chloromethyl)-4-(methylideneamino)-1-(1-morpholin-4-ylcyclobutanecarbonyl)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 155686942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).