N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine

C35H47F3N4O3 — CID 142843714

About N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine

N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine (PubChem CID 142843714) has the molecular formula C35H47F3N4O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine
• PubChem CID: 142843714
• Molecular Formula: C35H47F3N4O3
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.36
• IUPAC Name: N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine
• SMILES: CC(CC(N)CNC(=O)c1cccc(CC=O)c1)C(=O)Nc1ccc(F)cc1.CCCN(C)CCC.Cc1cccc(F)c1F
• InChI: InChI=1S/C21H24FN3O3.C7H6F2.C7H17N/c1-14(20(27)25-19-7-5-17(22)6-8-19)11-18(23)13-24-21(28)16-4-2-3-15(12-16)9-10-26;1-5-3-2-4-6(8)7(5)9;1-4-6-8(3)7-5-2/h2-8,10,12,14,18H,9,11,13,23H2,1H3,(H,24,28)(H,25,27);2-4H,1H3;4-7H2,1-3H3
• InChIKey: GRVKGTJLJYMDFS-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine?

The IUPAC name of N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine (CID 142843714) is N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine.

What is the SMILES notation for N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine?

The canonical SMILES for N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine is CC(CC(N)CNC(=O)c1cccc(CC=O)c1)C(=O)Nc1ccc(F)cc1.CCCN(C)CCC.Cc1cccc(F)c1F.

What is the InChIKey of N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine?

The InChIKey is GRVKGTJLJYMDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3.C7H6F2.C7H17N/c1-14(20(27)25-19-7-5-17(22)6-8-19)11-18(23)13-24-21(28)16-4-2-3-15(12-16)9-10-26;1-5-3-2-4-6(8)7(5)9;1-4-6-8(3)7-5-2/h2-8,10,12,14,18H,9,11,13,23H2,1H3,(H,24,28)(H,25,27);2-4H,1H3;4-7H2,1-3H3.

What are the key properties of N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine?

N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine has a molecular weight of 628.78 g/mol, XLogP of 6.30, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(4-fluoroanilino)-4-methyl-5-oxopentyl]-3-(2-oxoethyl)benzamide;1,2-difluoro-3-methylbenzene;N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 142843714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).