N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane

C31H52F3N6O+ — CID 155745804

About N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane

N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane (PubChem CID 155745804) has the molecular formula C31H52F3N6O+ and a molecular weight of 581.79 g/mol. Its IUPAC name is N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane.

Molecular Properties

• Compound Name: N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane
• PubChem CID: 155745804
• Molecular Formula: C31H52F3N6O+
• Molecular Weight: 581.79 g/mol
• Exact Mass: 581.41
• IUPAC Name: N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane
• SMILES: CC(C)C.CCCCC(CCC)[N+]1=C(C)C(Nc2ncc(C(F)(F)F)c(NCCCNC(=O)C3CCC3)n2)=CCC1
• InChI: InChI=1S/C27H41F3N6O.C4H10/c1-4-6-13-21(10-5-2)36-17-8-14-23(19(36)3)34-26-33-18-22(27(28,29)30)24(35-26)31-15-9-16-32-25(37)20-11-7-12-20;1-4(2)3/h14,18,20-21H,4-13,15-17H2,1-3H3,(H2-,31,32,33,34,35,37);4H,1-3H3/p+1
• InChIKey: LULJDJOLWLPQHS-UHFFFAOYSA-O
• XLogP: 7.41
• TPSA: 81.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.79
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane?

The IUPAC name of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane (CID 155745804) is N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane.

What is the SMILES notation for N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane?

The canonical SMILES for N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane is CC(C)C.CCCCC(CCC)[N+]1=C(C)C(Nc2ncc(C(F)(F)F)c(NCCCNC(=O)C3CCC3)n2)=CCC1.

What is the InChIKey of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane?

The InChIKey is LULJDJOLWLPQHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H41F3N6O.C4H10/c1-4-6-13-21(10-5-2)36-17-8-14-23(19(36)3)34-26-33-18-22(27(28,29)30)24(35-26)31-15-9-16-32-25(37)20-11-7-12-20;1-4(2)3/h14,18,20-21H,4-13,15-17H2,1-3H3,(H2-,31,32,33,34,35,37);4H,1-3H3/p+1.

What are the key properties of N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane?

N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane has a molecular weight of 581.79 g/mol, XLogP of 7.41, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(6-methyl-1-octan-4-yl-2,3-dihydropyridin-1-ium-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;2-methylpropane is sourced from PubChem (CID 155745804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).