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

C27H21F3N2O3S2 — CID 124769151

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

(1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 124769151) has the molecular formula C27H21F3N2O3S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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: (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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: 124769151
• Molecular Formula: C27H21F3N2O3S2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.09
• IUPAC Name: (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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: Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@H]45)[C@H]23)cc1
• InChI: InChI=1S/C27H21F3N2O3S2/c1-11-5-7-12(8-6-11)17-18-15-10-16(21(18)36-23-22(17)37-26(35)31-23)20-19(15)24(33)32(25(20)34)14-4-2-3-13(9-14)27(28,29)30/h2-9,15-21H,10H2,1H3,(H,31,35)/t15-,16+,17+,18-,19+,20-,21-/m1/s1
• InChIKey: IXISYHLBQGWRGK-RTKJTKBQSA-N
• XLogP: 5.44
• 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	542.60
LogP ≤ 5	5.44
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 (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 124769151) is (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 Cc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6cccc(C(F)(F)F)c6)C(=O)[C@H]45)[C@H]23)cc1.

What is the InChIKey of (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 IXISYHLBQGWRGK-RTKJTKBQSA-N. The full InChI is InChI=1S/C27H21F3N2O3S2/c1-11-5-7-12(8-6-11)17-18-15-10-16(21(18)36-23-22(17)37-26(35)31-23)20-19(15)24(33)32(25(20)34)14-4-2-3-13(9-14)27(28,29)30/h2-9,15-21H,10H2,1H3,(H,31,35)/t15-,16+,17+,18-,19+,20-,21-/m1/s1.

What are the key properties of (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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?

(1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 542.60 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10R,11S,12S,16S)-9-(4-methylphenyl)-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 124769151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).