4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C41H42F4N8O6S — CID 168958821

About 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 168958821) has the molecular formula C41H42F4N8O6S and a molecular weight of 850.90 g/mol. Its IUPAC name is 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 168958821
• Molecular Formula: C41H42F4N8O6S
• Molecular Weight: 850.90 g/mol
• Exact Mass: 850.29
• IUPAC Name: 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: COc1cccc(Cn2ncc3c4sc(COCCc5cn(CCCOc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)nn5)nc4n(C)c3c2=O)c1
• InChI: InChI=1S/C41H42F4N8O6S/c1-51-37-32(21-47-53(40(37)55)22-26-5-3-6-30(17-26)56-2)38-39(51)48-36(60-38)25-57-16-11-29-23-52(50-49-29)13-4-15-58-31-8-10-35(28(19-31)20-46-12-14-54)59-24-27-7-9-34(42)33(18-27)41(43,44)45/h3,5-10,17-19,21,23,46,54H,4,11-16,20,22,24-25H2,1-2H3
• InChIKey: HEPJBNSJHLXJPB-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 152.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 168958821) is 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is COc1cccc(Cn2ncc3c4sc(COCCc5cn(CCCOc6ccc(OCc7ccc(F)c(C(F)(F)F)c7)c(CNCCO)c6)nn5)nc4n(C)c3c2=O)c1.

What is the InChIKey of 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is HEPJBNSJHLXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F4N8O6S/c1-51-37-32(21-47-53(40(37)55)22-26-5-3-6-30(17-26)56-2)38-39(51)48-36(60-38)25-57-16-11-29-23-52(50-49-29)13-4-15-58-31-8-10-35(28(19-31)20-46-12-14-54)59-24-27-7-9-34(42)33(18-27)41(43,44)45/h3,5-10,17-19,21,23,46,54H,4,11-16,20,22,24-25H2,1-2H3.

What are the key properties of 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 850.90 g/mol, XLogP of 6.04, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[3-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]propyl]triazol-4-yl]ethoxymethyl]-10-[(3-methoxyphenyl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 168958821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).