N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide

C28H33FN2O2S — CID 4606813

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide (PubChem CID 4606813) has the molecular formula C28H33FN2O2S and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide.

Molecular Properties

• Compound Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
• PubChem CID: 4606813
• Molecular Formula: C28H33FN2O2S
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.22
• IUPAC Name: N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
• SMILES: CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)C(CC)c1ccccc1
• InChI: InChI=1S/C28H33FN2O2S/c1-4-16-30(28(33)25(5-2)23-9-7-6-8-10-23)20-27(32)31(19-26-21(3)15-17-34-26)18-22-11-13-24(29)14-12-22/h6-15,17,25H,4-5,16,18-20H2,1-3H3
• InChIKey: YAYNAKHJYVQPLD-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide (CID 4606813) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)C(CC)c1ccccc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

The InChIKey is YAYNAKHJYVQPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O2S/c1-4-16-30(28(33)25(5-2)23-9-7-6-8-10-23)20-27(32)31(19-26-21(3)15-17-34-26)18-22-11-13-24(29)14-12-22/h6-15,17,25H,4-5,16,18-20H2,1-3H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide?

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide has a molecular weight of 480.65 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide is sourced from PubChem (CID 4606813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).