11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C24H13F8N3OS — CID 19586166

IUPAC11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(C(F)F)nc2sc3c(c12)NC(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cccc(F)c1)C3=O
InChIInChI=1S/C24H13F8N3OS/c1-8-5-11(21(31)32)33-23-12(8)19-20(37-23)24(36)35(7-9-3-2-4-10(25)6-9)22(34-19)13-14(26)16(28)18(30)17(29)15(13)27/h2-6,21-22,34H,7H2,1H3
InChIKeyCPIDOHMMCNYEFZ-UHFFFAOYSA-N
MW543.44 g/mol
LogP7.14
Rot. Bonds4

About 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 19586166) has the molecular formula C24H13F8N3OS and a molecular weight of 543.44 g/mol. Its IUPAC name is 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID19586166
Molecular FormulaC24H13F8N3OS
Molecular Weight543.44 g/mol
Exact Mass543.07
IUPAC Name11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1cc(C(F)F)nc2sc3c(c12)NC(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cccc(F)c1)C3=O
InChIInChI=1S/C24H13F8N3OS/c1-8-5-11(21(31)32)33-23-12(8)19-20(37-23)24(36)35(7-9-3-2-4-10(25)6-9)22(34-19)13-14(26)16(28)18(30)17(29)15(13)27/h2-6,21-22,34H,7H2,1H3
InChIKeyCPIDOHMMCNYEFZ-UHFFFAOYSA-N
XLogP7.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.44
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 19586166) is 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is Cc1cc(C(F)F)nc2sc3c(c12)NC(c1c(F)c(F)c(F)c(F)c1F)N(Cc1cccc(F)c1)C3=O.
What is the InChIKey of 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is CPIDOHMMCNYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F8N3OS/c1-8-5-11(21(31)32)33-23-12(8)19-20(37-23)24(36)35(7-9-3-2-4-10(25)6-9)22(34-19)13-14(26)16(28)18(30)17(29)15(13)27/h2-6,21-22,34H,7H2,1H3.
What are the key properties of 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 543.44 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(difluoromethyl)-5-[(3-fluorophenyl)methyl]-13-methyl-4-(2,3,4,5,6-pentafluorophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 19586166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).