(1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C26H19F3N2O4S2 — CID 98308463

About (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98308463) has the molecular formula C26H19F3N2O4S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 98308463
• Molecular Formula: C26H19F3N2O4S2
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.07
• IUPAC Name: (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@@H]34)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H19F3N2O4S2/c27-26(28,29)11-2-1-3-12(8-11)31-23(33)18-14-9-15(19(18)24(31)34)20-17(14)16(10-4-6-13(32)7-5-10)21-22(36-20)30-25(35)37-21/h1-8,14-20,32H,9H2,(H,30,35)/t14-,15+,16-,17+,18+,19+,20-/m0/s1
• InChIKey: FELUIYKQARLEKP-BEZVJNGGSA-N
• XLogP: 4.84
• TPSA: 90.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98308463) is (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(O)cc5)[C@@H]34)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is FELUIYKQARLEKP-BEZVJNGGSA-N. The full InChI is InChI=1S/C26H19F3N2O4S2/c27-26(28,29)11-2-1-3-12(8-11)31-23(33)18-14-9-15(19(18)24(31)34)20-17(14)16(10-4-6-13(32)7-5-10)21-22(36-20)30-25(35)37-21/h1-8,14-20,32H,9H2,(H,30,35)/t14-,15+,16-,17+,18+,19+,20-/m0/s1.

What are the key properties of (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 544.58 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9R,10R,11R,12R,16S)-9-(4-hydroxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98308463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).