N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

C28H25FN2O2S — CID 46046328

About N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (PubChem CID 46046328) has the molecular formula C28H25FN2O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
• PubChem CID: 46046328
• Molecular Formula: C28H25FN2O2S
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
• SMILES: Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)NCc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C28H25FN2O2S/c1-20-4-2-5-23(16-20)19-31(28(33)26-6-3-15-34-26)25-13-9-21(10-14-25)17-27(32)30-18-22-7-11-24(29)12-8-22/h2-16H,17-19H2,1H3,(H,30,32)
• InChIKey: VOCQMAFEHJSJQH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide (CID 46046328) is N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is Cc1cccc(CN(C(=O)c2cccs2)c2ccc(CC(=O)NCc3ccc(F)cc3)cc2)c1.

What is the InChIKey of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

The InChIKey is VOCQMAFEHJSJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O2S/c1-20-4-2-5-23(16-20)19-31(28(33)26-6-3-15-34-26)25-13-9-21(10-14-25)17-27(32)30-18-22-7-11-24(29)12-8-22/h2-16H,17-19H2,1H3,(H,30,32).

What are the key properties of N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide?

N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 46046328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).