4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile

C44H31F5N10O2S2 — CID 91593368

About 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 91593368) has the molecular formula C44H31F5N10O2S2 and a molecular weight of 890.92 g/mol. Its IUPAC name is 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile
• PubChem CID: 91593368
• Molecular Formula: C44H31F5N10O2S2
• Molecular Weight: 890.92 g/mol
• Exact Mass: 890.20
• IUPAC Name: 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile
• SMILES: CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(c1cc(F)c(F)cc1F)C(CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F)n1cncn1
• InChI: InChI=1S/C44H31F5N10O2S2/c1-25(41-56-38(18-62-41)28-6-2-26(16-50)3-7-28)44(61,32-13-36(48)37(49)15-35(32)47)40(59-24-53-22-55-59)14-33(42-57-39(19-63-42)29-8-4-27(17-51)5-9-29)43(60,20-58-23-52-21-54-58)31-11-10-30(45)12-34(31)46/h2-13,15,18-19,21-25,33,40,60-61H,14,20H2,1H3
• InChIKey: HFTVSCNYGMKTQP-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 175.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.92
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

The IUPAC name of 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile (CID 91593368) is 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile.

What is the SMILES notation for 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

The canonical SMILES for 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile is CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(c1cc(F)c(F)cc1F)C(CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F)n1cncn1.

What is the InChIKey of 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

The InChIKey is HFTVSCNYGMKTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31F5N10O2S2/c1-25(41-56-38(18-62-41)28-6-2-26(16-50)3-7-28)44(61,32-13-36(48)37(49)15-35(32)47)40(59-24-53-22-55-59)14-33(42-57-39(19-63-42)29-8-4-27(17-51)5-9-29)43(60,20-58-23-52-21-54-58)31-11-10-30(45)12-34(31)46/h2-13,15,18-19,21-25,33,40,60-61H,14,20H2,1H3.

What are the key properties of 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile?

4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 890.92 g/mol, XLogP of 8.55, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-7-(2,4-difluorophenyl)-3,7-dihydroxy-4,8-bis(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)octan-2-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 91593368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).