N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C27H30F3N5O2 — CID 25119030

About N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 25119030) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 25119030
• Molecular Formula: C27H30F3N5O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: [H]/N=C(\N)c1cccc(C(Cc2ccc(C)cn2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C27H30F3N5O2/c1-16-8-10-21(33-14-16)13-22(18-6-5-7-19(12-18)24(31)32)17(2)35-25(36)26(3,4)37-23-11-9-20(15-34-23)27(28,29)30/h5-12,14-15,17,22H,13H2,1-4H3,(H3,31,32)(H,35,36)
• InChIKey: LMYHVJPESYKGHK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 113.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 25119030) is N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is [H]/N=C(\N)c1cccc(C(Cc2ccc(C)cn2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is LMYHVJPESYKGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-16-8-10-21(33-14-16)13-22(18-6-5-7-19(12-18)24(31)32)17(2)35-25(36)26(3,4)37-23-11-9-20(15-34-23)27(28,29)30/h5-12,14-15,17,22H,13H2,1-4H3,(H3,31,32)(H,35,36).

What are the key properties of N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 513.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-carbamimidoylphenyl)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 25119030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).