4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C23H13F4N3O2S — CID 135633251

IUPAC4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]c(-c2ccc(OC(F)F)cc2)nc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12
InChIInChI=1S/C23H13F4N3O2S/c24-19(25)15-10-14(11-4-2-1-3-5-11)16-17-18(33-22(16)28-15)21(31)30-20(29-17)12-6-8-13(9-7-12)32-23(26)27/h1-10,19,23H,(H,29,30,31)
InChIKeyBGPCLOYIUSHCHZ-UHFFFAOYSA-N
MW471.44 g/mol
LogP6.41
Rot. Bonds5

About 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135633251) has the molecular formula C23H13F4N3O2S and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135633251
Molecular FormulaC23H13F4N3O2S
Molecular Weight471.44 g/mol
Exact Mass471.07
IUPAC Name4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]c(-c2ccc(OC(F)F)cc2)nc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12
InChIInChI=1S/C23H13F4N3O2S/c24-19(25)15-10-14(11-4-2-1-3-5-11)16-17-18(33-22(16)28-15)21(31)30-20(29-17)12-6-8-13(9-7-12)32-23(26)27/h1-10,19,23H,(H,29,30,31)
InChIKeyBGPCLOYIUSHCHZ-UHFFFAOYSA-N
XLogP6.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135633251) is 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]c(-c2ccc(OC(F)F)cc2)nc2c1sc1nc(C(F)F)cc(-c3ccccc3)c12.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is BGPCLOYIUSHCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O2S/c24-19(25)15-10-14(11-4-2-1-3-5-11)16-17-18(33-22(16)28-15)21(31)30-20(29-17)12-6-8-13(9-7-12)32-23(26)27/h1-10,19,23H,(H,29,30,31).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 471.44 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-11-(difluoromethyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135633251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).