1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate

C52H54F10NO10P — CID 87513467

About 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate

1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate (PubChem CID 87513467) has the molecular formula C52H54F10NO10P and a molecular weight of 1073.95 g/mol. Its IUPAC name is 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate.

Molecular Properties

• Compound Name: 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate
• PubChem CID: 87513467
• Molecular Formula: C52H54F10NO10P
• Molecular Weight: 1073.95 g/mol
• Exact Mass: 1073.33
• IUPAC Name: 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OC(C)(C)C)C(C)C(OC(=O)OC(C)COP(=O)(OCc1ccccc1)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C52H54F10NO10P/c1-31(2)42-25-43(45(67-8)26-44(42)53)41-20-19-38(50(54,55)56)23-37(41)27-63(47(64)73-49(5,6)7)33(4)46(36-21-39(51(57,58)59)24-40(22-36)52(60,61)62)72-48(65)71-32(3)28-68-74(66,69-29-34-15-11-9-12-16-34)70-30-35-17-13-10-14-18-35/h9-26,31-33,46H,27-30H2,1-8H3
• InChIKey: GIAPVYVTCGKHGU-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 119.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.95
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate?

The IUPAC name of 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate (CID 87513467) is 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate.

What is the SMILES notation for 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate?

The canonical SMILES for 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C(=O)OC(C)(C)C)C(C)C(OC(=O)OC(C)COP(=O)(OCc1ccccc1)OCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate?

The InChIKey is GIAPVYVTCGKHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54F10NO10P/c1-31(2)42-25-43(45(67-8)26-44(42)53)41-20-19-38(50(54,55)56)23-37(41)27-63(47(64)73-49(5,6)7)33(4)46(36-21-39(51(57,58)59)24-40(22-36)52(60,61)62)72-48(65)71-32(3)28-68-74(66,69-29-34-15-11-9-12-16-34)70-30-35-17-13-10-14-18-35/h9-26,31-33,46H,27-30H2,1-8H3.

What are the key properties of 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate?

1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate has a molecular weight of 1073.95 g/mol, XLogP of 15.65, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bis(phenylmethoxy)phosphoryloxypropan-2-yl [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] carbonate is sourced from PubChem (CID 87513467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).