(1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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

C26H19F3N2O3S2 — CID 124784584

About (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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,11S,12S,16S)-9-phenyl-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 124784584) has the molecular formula C26H19F3N2O3S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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,11S,12S,16S)-9-phenyl-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: 124784584
• Molecular Formula: C26H19F3N2O3S2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.08
• IUPAC Name: (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1[C@H](c2ccccc2)c2sc(=O)[nH]c2S[C@@H]31
• InChI: InChI=1S/C26H19F3N2O3S2/c27-26(28,29)12-7-4-8-13(9-12)31-23(32)18-14-10-15(19(18)24(31)33)20-17(14)16(11-5-2-1-3-6-11)21-22(35-20)30-25(34)36-21/h1-9,14-20H,10H2,(H,30,34)/t14-,15-,16+,17-,18+,19-,20+/m1/s1
• InChIKey: PVXIJMZWYIPFAD-LXKXAPTBSA-N
• XLogP: 5.13
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,11S,12S,16S)-9-phenyl-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,11S,12S,16S)-9-phenyl-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 124784584) is (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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,11S,12S,16S)-9-phenyl-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,11S,12S,16S)-9-phenyl-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]2C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1[C@H](c2ccccc2)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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 PVXIJMZWYIPFAD-LXKXAPTBSA-N. The full InChI is InChI=1S/C26H19F3N2O3S2/c27-26(28,29)12-7-4-8-13(9-12)31-23(32)18-14-10-15(19(18)24(31)33)20-17(14)16(11-5-2-1-3-6-11)21-22(35-20)30-25(34)36-21/h1-9,14-20H,10H2,(H,30,34)/t14-,15-,16+,17-,18+,19-,20+/m1/s1.

What are the key properties of (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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,11S,12S,16S)-9-phenyl-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 528.58 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9R,10R,11S,12S,16S)-9-phenyl-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 124784584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).