[3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C49H60F3N7O10S — CID 74539345

About [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 74539345) has the molecular formula C49H60F3N7O10S and a molecular weight of 996.12 g/mol. Its IUPAC name is [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 74539345
• Molecular Formula: C49H60F3N7O10S
• Molecular Weight: 996.12 g/mol
• Exact Mass: 995.41
• IUPAC Name: [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC5(C(F)(F)F)CCCOC5)C(=O)N4C3)cc(-c3ncccn3)n2)cc1
• InChI: InChI=1S/C49H60F3N7O10S/c1-29(2)67-34-14-12-32(13-15-34)37-23-35(24-38(55-37)41-53-19-9-20-54-41)68-36-25-39-42(60)57-48(44(62)58-70(64,65)46(5)17-18-46)26-33(48)11-7-6-10-30(3)22-31(4)40(43(61)59(39)27-36)56-45(63)69-47(49(50,51)52)16-8-21-66-28-47/h7,9,11-15,19-20,23-24,29-31,33,36,39-40H,6,8,10,16-18,21-22,25-28H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b11-7-/t30-,31-,33-,36-,39+,40+,47?,48-/m1/s1
• InChIKey: XKZORKAXIMUASY-CYRJPPGSSA-N
• XLogP: 6.43
• TPSA: 217.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 74539345) is [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-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-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC5(C(F)(F)F)CCCOC5)C(=O)N4C3)cc(-c3ncccn3)n2)cc1.

What is the InChIKey of [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is XKZORKAXIMUASY-CYRJPPGSSA-N. The full InChI is InChI=1S/C49H60F3N7O10S/c1-29(2)67-34-14-12-32(13-15-34)37-23-35(24-38(55-37)41-53-19-9-20-54-41)68-36-25-39-42(60)57-48(44(62)58-70(64,65)46(5)17-18-46)26-33(48)11-7-6-10-30(3)22-31(4)40(43(61)59(39)27-36)56-45(63)69-47(49(50,51)52)16-8-21-66-28-47/h7,9,11-15,19-20,23-24,29-31,33,36,39-40H,6,8,10,16-18,21-22,25-28H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b11-7-/t30-,31-,33-,36-,39+,40+,47?,48-/m1/s1.

What are the key properties of [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 996.12 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 74539345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).