N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide

C24H30FN3O3 — CID 4620611

About N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide

N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide (PubChem CID 4620611) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide
• PubChem CID: 4620611
• Molecular Formula: C24H30FN3O3
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.23
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide
• SMILES: Cc1cccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C24H30FN3O3/c1-17-6-5-7-20(12-17)27-21(29)14-26-22(30)16-28(23(31)13-24(2,3)4)15-18-8-10-19(25)11-9-18/h5-12H,13-16H2,1-4H3,(H,26,30)(H,27,29)
• InChIKey: LEFXBMOVLUKFHF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide (CID 4620611) is N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide is Cc1cccc(NC(=O)CNC(=O)CN(Cc2ccc(F)cc2)C(=O)CC(C)(C)C)c1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide?

The InChIKey is LEFXBMOVLUKFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-17-6-5-7-20(12-17)27-21(29)14-26-22(30)16-28(23(31)13-24(2,3)4)15-18-8-10-19(25)11-9-18/h5-12H,13-16H2,1-4H3,(H,26,30)(H,27,29).

What are the key properties of N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide?

N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide has a molecular weight of 427.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]butanamide is sourced from PubChem (CID 4620611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).