N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

C31H28F4N2O6S — CID 3928780

About N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide

N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (PubChem CID 3928780) has the molecular formula C31H28F4N2O6S and a molecular weight of 632.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
• PubChem CID: 3928780
• Molecular Formula: C31H28F4N2O6S
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
• SMILES: O=C(CN(CC1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
• InChI: InChI=1S/C31H28F4N2O6S/c32-24-12-10-21(11-13-24)16-36(17-22-20-43-28-9-2-1-8-27(28)30(22)39)29(38)19-37(18-25-6-4-14-42-25)44(40,41)26-7-3-5-23(15-26)31(33,34)35/h1-3,5,7-13,15,20,25H,4,6,14,16-19H2
• InChIKey: QJKKOKBWETXTDT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 97.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide (CID 3928780) is N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is O=C(CN(CC1CCCO1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

The InChIKey is QJKKOKBWETXTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2O6S/c32-24-12-10-21(11-13-24)16-36(17-22-20-43-28-9-2-1-8-27(28)30(22)39)29(38)19-37(18-25-6-4-14-42-25)44(40,41)26-7-3-5-23(15-26)31(33,34)35/h1-3,5,7-13,15,20,25H,4,6,14,16-19H2.

What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide?

N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide has a molecular weight of 632.63 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide is sourced from PubChem (CID 3928780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).