N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C22H18F3N3O5S — CID 55643271

About N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55643271) has the molecular formula C22H18F3N3O5S and a molecular weight of 493.46 g/mol. Its IUPAC name is N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
• PubChem CID: 55643271
• Molecular Formula: C22H18F3N3O5S
• Molecular Weight: 493.46 g/mol
• Exact Mass: 493.09
• IUPAC Name: N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
• SMILES: COc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCc1cccnc1
• InChI: InChI=1S/C22H18F3N3O5S/c1-32-18-6-5-16(10-19(18)33-12-14-3-2-8-26-11-14)27-21(29)13-34-20-7-4-15(22(23,24)25)9-17(20)28(30)31/h2-11H,12-13H2,1H3,(H,27,29)
• InChIKey: GRBVSPVNWLUWRC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.46
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

The IUPAC name of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55643271) is N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

What is the SMILES notation for N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

The canonical SMILES for N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is COc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OCc1cccnc1.

What is the InChIKey of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

The InChIKey is GRBVSPVNWLUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5S/c1-32-18-6-5-16(10-19(18)33-12-14-3-2-8-26-11-14)27-21(29)13-34-20-7-4-15(22(23,24)25)9-17(20)28(30)31/h2-11H,12-13H2,1H3,(H,27,29).

What are the key properties of N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?

N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 493.46 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55643271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).