tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate

C69H45F21N15O7P — CID 156805935

IUPACtris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
SMILESO=P(O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)(O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIInChI=1S/C69H45F21N15O7P/c70-46-10-19-52(55(73)25-46)61(31-103-37-94-97-100-103,67(85,86)58-22-7-43(28-91-58)40-1-13-49(14-2-40)107-34-64(76,77)78)110-113(106,111-62(32-104-38-95-98-101-104,53-20-11-47(71)26-56(53)74)68(87,88)59-23-8-44(29-92-59)41-3-15-50(16-4-41)108-35-65(79,80)81)112-63(33-105-39-96-99-102-105,54-21-12-48(72)27-57(54)75)69(89,90)60-24-9-45(30-93-60)42-5-17-51(18-6-42)109-36-66(82,83)84/h1-30,37-39H,31-36H2/t61-,62-,63-/m0/s1
InChIKeyRZBROQOBRMOHEH-QPUNLCADSA-N
MW1626.15 g/mol
LogP16.11
Rot. Bonds30

About tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate

tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate (PubChem CID 156805935) has the molecular formula C69H45F21N15O7P and a molecular weight of 1626.15 g/mol. Its IUPAC name is tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate.

Molecular Properties

Compound Nametris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
PubChem CID156805935
Molecular FormulaC69H45F21N15O7P
Molecular Weight1626.15 g/mol
Exact Mass1625.30
IUPAC Nametris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
SMILESO=P(O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)(O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIInChI=1S/C69H45F21N15O7P/c70-46-10-19-52(55(73)25-46)61(31-103-37-94-97-100-103,67(85,86)58-22-7-43(28-91-58)40-1-13-49(14-2-40)107-34-64(76,77)78)110-113(106,111-62(32-104-38-95-98-101-104,53-20-11-47(71)26-56(53)74)68(87,88)59-23-8-44(29-92-59)41-3-15-50(16-4-41)108-35-65(79,80)81)112-63(33-105-39-96-99-102-105,54-21-12-48(72)27-57(54)75)69(89,90)60-24-9-45(30-93-60)42-5-17-51(18-6-42)109-36-66(82,83)84/h1-30,37-39H,31-36H2/t61-,62-,63-/m0/s1
InChIKeyRZBROQOBRMOHEH-QPUNLCADSA-N
XLogP16.11
TPSA241.92 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.15
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?
The IUPAC name of tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate (CID 156805935) is tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate.
What is the SMILES notation for tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?
The canonical SMILES for tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate is O=P(O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)(O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.
What is the InChIKey of tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?
The InChIKey is RZBROQOBRMOHEH-QPUNLCADSA-N. The full InChI is InChI=1S/C69H45F21N15O7P/c70-46-10-19-52(55(73)25-46)61(31-103-37-94-97-100-103,67(85,86)58-22-7-43(28-91-58)40-1-13-49(14-2-40)107-34-64(76,77)78)110-113(106,111-62(32-104-38-95-98-101-104,53-20-11-47(71)26-56(53)74)68(87,88)59-23-8-44(29-92-59)41-3-15-50(16-4-41)108-35-65(79,80)81)112-63(33-105-39-96-99-102-105,54-21-12-48(72)27-57(54)75)69(89,90)60-24-9-45(30-93-60)42-5-17-51(18-6-42)109-36-66(82,83)84/h1-30,37-39H,31-36H2/t61-,62-,63-/m0/s1.
What are the key properties of tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?
tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate has a molecular weight of 1626.15 g/mol, XLogP of 16.11, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate is sourced from PubChem (CID 156805935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).