4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C19H10F5N5OS — CID 19589477

About 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19589477) has the molecular formula C19H10F5N5OS and a molecular weight of 451.38 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

• Compound Name: 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
• PubChem CID: 19589477
• Molecular Formula: C19H10F5N5OS
• Molecular Weight: 451.38 g/mol
• Exact Mass: 451.05
• IUPAC Name: 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
• SMILES: Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(OC(F)F)cc5)nc34)c12
• InChI: InChI=1S/C19H10F5N5OS/c1-8-6-11(19(22,23)24)26-17-12(8)13-14(31-17)16-27-15(28-29(16)7-25-13)9-2-4-10(5-3-9)30-18(20)21/h2-7,18H,1H3
• InChIKey: GILSNHFAJCBGTG-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 65.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19589477) is 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(OC(F)F)cc5)nc34)c12.

What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

The InChIKey is GILSNHFAJCBGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F5N5OS/c1-8-6-11(19(22,23)24)26-17-12(8)13-14(31-17)16-27-15(28-29(16)7-25-13)9-2-4-10(5-3-9)30-18(20)21/h2-7,18H,1H3.

What are the key properties of 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 451.38 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(difluoromethoxy)phenyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19589477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).