N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

C23H20F3N3O2S — CID 46040895

About N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 46040895) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 46040895
• Molecular Formula: C23H20F3N3O2S
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.12
• IUPAC Name: N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1cccs1
• InChI: InChI=1S/C23H20F3N3O2S/c24-23(25,26)17-5-1-4-16(14-17)15-28-11-3-12-29(22(28)31)19-9-7-18(8-10-19)27-21(30)20-6-2-13-32-20/h1-2,4-10,13-14H,3,11-12,15H2,(H,27,30)
• InChIKey: YEFAAVOASJSVCH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide (CID 46040895) is N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1cccs1.

What is the InChIKey of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is YEFAAVOASJSVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c24-23(25,26)17-5-1-4-16(14-17)15-28-11-3-12-29(22(28)31)19-9-7-18(8-10-19)27-21(30)20-6-2-13-32-20/h1-2,4-10,13-14H,3,11-12,15H2,(H,27,30).

What are the key properties of N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide?

N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46040895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).