(1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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

C26H18BrF3N2O3S2 — CID 124769182

About (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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 124769182) has the molecular formula C26H18BrF3N2O3S2 and a molecular weight of 607.47 g/mol. Its IUPAC name is (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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: 124769182
• Molecular Formula: C26H18BrF3N2O3S2
• Molecular Weight: 607.47 g/mol
• Exact Mass: 605.99
• IUPAC Name: (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@@H]31
• InChI: InChI=1S/C26H18BrF3N2O3S2/c27-12-6-4-10(5-7-12)16-17-14-9-15(20(17)36-22-21(16)37-25(35)31-22)19-18(14)23(33)32(24(19)34)13-3-1-2-11(8-13)26(28,29)30/h1-8,14-20H,9H2,(H,31,35)/t14-,15-,16-,17-,18+,19-,20+/m1/s1
• InChIKey: KMFMUXREVARMAT-PDKYLHCFSA-N
• XLogP: 5.90
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	5.90
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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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 124769182) is (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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](c2ccc(Br)cc2)c2sc(=O)[nH]c2S[C@@H]31.

What is the InChIKey of (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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 KMFMUXREVARMAT-PDKYLHCFSA-N. The full InChI is InChI=1S/C26H18BrF3N2O3S2/c27-12-6-4-10(5-7-12)16-17-14-9-15(20(17)36-22-21(16)37-25(35)31-22)19-18(14)23(33)32(24(19)34)13-3-1-2-11(8-13)26(28,29)30/h1-8,14-20H,9H2,(H,31,35)/t14-,15-,16-,17-,18+,19-,20+/m1/s1.

What are the key properties of (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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 607.47 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9S,10R,11S,12S,16S)-9-(4-bromophenyl)-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 124769182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).