N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

C41H40FN3O7S — CID 44536244

About N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (PubChem CID 44536244) has the molecular formula C41H40FN3O7S and a molecular weight of 737.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
• PubChem CID: 44536244
• Molecular Formula: C41H40FN3O7S
• Molecular Weight: 737.85 g/mol
• Exact Mass: 737.26
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide
• SMILES: COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2ccc3c(c2)OCO3)cc1F
• InChI: InChI=1S/C41H40FN3O7S/c1-50-38-17-11-33(22-35(38)42)37(46)15-18-41(47)45(26-30-8-16-39-40(21-30)52-27-51-39)25-29-3-9-32(10-4-29)36-14-7-31(24-44-36)23-43-20-19-28-5-12-34(13-6-28)53(2,48)49/h3-14,16-17,21-22,24,43H,15,18-20,23,25-27H2,1-2H3
• InChIKey: DDCICDSUYKHCBO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.85
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide (CID 44536244) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)Cc2ccc3c(c2)OCO3)cc1F.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

The InChIKey is DDCICDSUYKHCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40FN3O7S/c1-50-38-17-11-33(22-35(38)42)37(46)15-18-41(47)45(26-30-8-16-39-40(21-30)52-27-51-39)25-29-3-9-32(10-4-29)36-14-7-31(24-44-36)23-43-20-19-28-5-12-34(13-6-28)53(2,48)49/h3-14,16-17,21-22,24,43H,15,18-20,23,25-27H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide has a molecular weight of 737.85 g/mol, XLogP of 6.55, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide is sourced from PubChem (CID 44536244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).