[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate

C27H43F8N2O6P — CID 155318364

IUPAC[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate
SMILESCC(C)C(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(F)(F)COC2(C)P(F)C2(F)CO)C1
InChIInChI=1S/C27H43F8N2O6P/c1-16(2)18(39)36-11-17-9-20(3,4)12-22(7,10-17)37-19(40)41-15-26(31,32)43-21(5,6)27(33,34)24(28,29)14-42-23(8)25(30,13-38)44(23)35/h16-17,38H,9-15H2,1-8H3,(H,36,39)(H,37,40)
InChIKeyOTMLGPLPIZOUKU-UHFFFAOYSA-N
MW674.61 g/mol
LogP6.50
Rot. Bonds14

About [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate

[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate (PubChem CID 155318364) has the molecular formula C27H43F8N2O6P and a molecular weight of 674.61 g/mol. Its IUPAC name is [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Name[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate
PubChem CID155318364
Molecular FormulaC27H43F8N2O6P
Molecular Weight674.61 g/mol
Exact Mass674.27
IUPAC Name[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate
SMILESCC(C)C(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(F)(F)COC2(C)P(F)C2(F)CO)C1
InChIInChI=1S/C27H43F8N2O6P/c1-16(2)18(39)36-11-17-9-20(3,4)12-22(7,10-17)37-19(40)41-15-26(31,32)43-21(5,6)27(33,34)24(28,29)14-42-23(8)25(30,13-38)44(23)35/h16-17,38H,9-15H2,1-8H3,(H,36,39)(H,37,40)
InChIKeyOTMLGPLPIZOUKU-UHFFFAOYSA-N
XLogP6.50
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate?
The IUPAC name of [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate (CID 155318364) is [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate.
What is the SMILES notation for [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate?
The canonical SMILES for [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate is CC(C)C(=O)NCC1CC(C)(C)CC(C)(NC(=O)OCC(F)(F)OC(C)(C)C(F)(F)C(F)(F)COC2(C)P(F)C2(F)CO)C1.
What is the InChIKey of [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate?
The InChIKey is OTMLGPLPIZOUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F8N2O6P/c1-16(2)18(39)36-11-17-9-20(3,4)12-22(7,10-17)37-19(40)41-15-26(31,32)43-21(5,6)27(33,34)24(28,29)14-42-23(8)25(30,13-38)44(23)35/h16-17,38H,9-15H2,1-8H3,(H,36,39)(H,37,40).
What are the key properties of [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate?
[2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate has a molecular weight of 674.61 g/mol, XLogP of 6.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[1,3-difluoro-3-(hydroxymethyl)-2-methylphosphiran-2-yl]oxy-3,3,4,4-tetrafluoro-2-methylpentan-2-yl]oxy-2,2-difluoroethyl] N-[1,3,3-trimethyl-5-[(2-methylpropanoylamino)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 155318364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).