N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid

C42H46F6N6O7 — CID 157224236

About N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid

N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid (PubChem CID 157224236) has the molecular formula C42H46F6N6O7 and a molecular weight of 860.85 g/mol. Its IUPAC name is N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid.

Molecular Properties

• Compound Name: N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid
• PubChem CID: 157224236
• Molecular Formula: C42H46F6N6O7
• Molecular Weight: 860.85 g/mol
• Exact Mass: 860.33
• IUPAC Name: N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid
• SMILES: CCCc1c(OCCCC(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCC(=O)O)ccc2c(C(F)(F)F)noc12.CNc1ccncc1
• InChI: InChI=1S/C21H22F3N3O3.C15H16F3NO4.C6H8N2/c1-3-5-15-17(8-7-16-19(15)30-26-20(16)21(22,23)24)29-13-4-6-18(28)27(2)14-9-11-25-12-10-14;1-2-4-9-11(22-8-3-5-12(20)21)7-6-10-13(9)23-19-14(10)15(16,17)18;1-7-6-2-4-8-5-3-6/h7-12H,3-6,13H2,1-2H3;6-7H,2-5,8H2,1H3,(H,20,21);2-5H,1H3,(H,7,8)
• InChIKey: ATIWEACXNQWPTI-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 165.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.85
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid?

The IUPAC name of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid (CID 157224236) is N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid.

What is the SMILES notation for N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid?

The canonical SMILES for N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid is CCCc1c(OCCCC(=O)N(C)c2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCC(=O)O)ccc2c(C(F)(F)F)noc12.CNc1ccncc1.

What is the InChIKey of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid?

The InChIKey is ATIWEACXNQWPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3.C15H16F3NO4.C6H8N2/c1-3-5-15-17(8-7-16-19(15)30-26-20(16)21(22,23)24)29-13-4-6-18(28)27(2)14-9-11-25-12-10-14;1-2-4-9-11(22-8-3-5-12(20)21)7-6-10-13(9)23-19-14(10)15(16,17)18;1-7-6-2-4-8-5-3-6/h7-12H,3-6,13H2,1-2H3;6-7H,2-5,8H2,1H3,(H,20,21);2-5H,1H3,(H,7,8).

What are the key properties of N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid?

N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid has a molecular weight of 860.85 g/mol, XLogP of 10.18, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid is sourced from PubChem (CID 157224236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).