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

C26H18F4N2O3S2 — CID 98148511

About (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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 98148511) has the molecular formula C26H18F4N2O3S2 and a molecular weight of 546.57 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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: 98148511
• Molecular Formula: C26H18F4N2O3S2
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.07
• IUPAC Name: (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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(F)cc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C26H18F4N2O3S2/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: PVXCYZIHXPNBQO-IPOQXWOTSA-N
• XLogP: 5.27
• 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	546.57
LogP ≤ 5	5.27
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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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 98148511) is (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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(F)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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 PVXCYZIHXPNBQO-IPOQXWOTSA-N. The full InChI is InChI=1S/C26H18F4N2O3S2/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 (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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,10S,11S,12S,16R)-9-(4-fluorophenyl)-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 546.57 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10S,11S,12S,16R)-9-(4-fluorophenyl)-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 98148511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).