[3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C48H59F3N6O11S2 — CID 123659586

About [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123659586) has the molecular formula C48H59F3N6O11S2 and a molecular weight of 1017.16 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123659586
• Molecular Formula: C48H59F3N6O11S2
• Molecular Weight: 1017.16 g/mol
• Exact Mass: 1016.36
• IUPAC Name: [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC1OC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3cc(-c4ccc(OC(C)C)cc4)nc(-c4cncs4)c3)CN2C(=O)C1NC(=O)OC1(C(F)(F)F)CCCOC1
• InChI: InChI=1S/C48H59F3N6O11S2/c1-6-38-40(54-44(61)68-46(48(49,50)51)16-9-19-64-26-46)42(59)57-25-34(67-33-20-35(53-36(21-33)39-24-52-27-69-39)30-12-14-32(15-13-30)65-28(2)3)22-37(57)41(58)55-47(23-31(47)11-8-7-10-29(4)66-38)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,20-21,24,27-29,31,34,37-38,40H,6-7,9-10,16-19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60)
• InChIKey: GTVSRHQPRKYUHG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 213.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.16
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123659586) is [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC1OC(C)CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3cc(-c4ccc(OC(C)C)cc4)nc(-c4cncs4)c3)CN2C(=O)C1NC(=O)OC1(C(F)(F)F)CCCOC1.

What is the InChIKey of [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is GTVSRHQPRKYUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59F3N6O11S2/c1-6-38-40(54-44(61)68-46(48(49,50)51)16-9-19-64-26-46)42(59)57-25-34(67-33-20-35(53-36(21-33)39-24-52-27-69-39)30-12-14-32(15-13-30)65-28(2)3)22-37(57)41(58)55-47(23-31(47)11-8-7-10-29(4)66-38)43(60)56-70(62,63)45(5)17-18-45/h8,11-15,20-21,24,27-29,31,34,37-38,40H,6-7,9-10,16-19,22-23,25-26H2,1-5H3,(H,54,61)(H,55,58)(H,56,60).

What are the key properties of [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 1017.16 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123659586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).