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

C33H25F3N2O4S2 — CID 19250800

About (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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 19250800) has the molecular formula C33H25F3N2O4S2 and a molecular weight of 634.70 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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: 19250800
• Molecular Formula: C33H25F3N2O4S2
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.12
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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](c2ccccc2OCc2ccccc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C33H25F3N2O4S2/c34-33(35,36)17-9-6-10-18(13-17)38-30(39)25-20-14-21(26(25)31(38)40)27-24(20)23(28-29(43-27)37-32(41)44-28)19-11-4-5-12-22(19)42-15-16-7-2-1-3-8-16/h1-13,20-21,23-27H,14-15H2,(H,37,41)/t20-,21-,23+,24+,25+,26+,27-/m1/s1
• InChIKey: WAYYOFWOLCJLDP-SUDBXQFYSA-N
• XLogP: 6.71
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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 19250800) is (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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](c2ccccc2OCc2ccccc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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 WAYYOFWOLCJLDP-SUDBXQFYSA-N. The full InChI is InChI=1S/C33H25F3N2O4S2/c34-33(35,36)17-9-6-10-18(13-17)38-30(39)25-20-14-21(26(25)31(38)40)27-24(20)23(28-29(43-27)37-32(41)44-28)19-11-4-5-12-22(19)42-15-16-7-2-1-3-8-16/h1-13,20-21,23-27H,14-15H2,(H,37,41)/t20-,21-,23+,24+,25+,26+,27-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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 634.70 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-(2-phenylmethoxyphenyl)-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 19250800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).