(1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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

C27H21F3N2O5S2 — CID 43849619

About (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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 43849619) has the molecular formula C27H21F3N2O5S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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: 43849619
• Molecular Formula: C27H21F3N2O5S2
• Molecular Weight: 574.60 g/mol
• Exact Mass: 574.08
• IUPAC Name: (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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: COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1O
• InChI: InChI=1S/C27H21F3N2O5S2/c1-37-16-8-10(6-7-15(16)33)17-18-11-9-12(21(18)38-23-22(17)39-26(36)31-23)20-19(11)24(34)32(25(20)35)14-5-3-2-4-13(14)27(28,29)30/h2-8,11-12,17-21,33H,9H2,1H3,(H,31,36)/t11-,12-,17?,18?,19?,20?,21?/m1/s1
• InChIKey: ZGWOTDFINXLUNS-DCQUDEIFSA-N
• XLogP: 4.85
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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 43849619) is (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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 COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1O.

What is the InChIKey of (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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 ZGWOTDFINXLUNS-DCQUDEIFSA-N. The full InChI is InChI=1S/C27H21F3N2O5S2/c1-37-16-8-10(6-7-15(16)33)17-18-11-9-12(21(18)38-23-22(17)39-26(36)31-23)20-19(11)24(34)32(25(20)35)14-5-3-2-4-13(14)27(28,29)30/h2-8,11-12,17-21,33H,9H2,1H3,(H,31,36)/t11-,12-,17?,18?,19?,20?,21?/m1/s1.

What are the key properties of (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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 574.60 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-(4-hydroxy-3-methoxyphenyl)-14-[2-(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 43849619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).