7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole

C18H16F6N3O3P — CID 164544656

IUPAC7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole
SMILESCOc1cc(P(C)(C)=O)c2[nH]cc(-c3nc(OCC(F)(F)F)ncc3C(F)(F)F)c2c1
InChIInChI=1S/C18H16F6N3O3P/c1-29-9-4-10-11(6-25-15(10)13(5-9)31(2,3)28)14-12(18(22,23)24)7-26-16(27-14)30-8-17(19,20)21/h4-7,25H,8H2,1-3H3
InChIKeyAGYLIIPKEUSJQX-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.84
Rot. Bonds5

About 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole

7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole (PubChem CID 164544656) has the molecular formula C18H16F6N3O3P and a molecular weight of 467.31 g/mol. Its IUPAC name is 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole.

Molecular Properties

Compound Name7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole
PubChem CID164544656
Molecular FormulaC18H16F6N3O3P
Molecular Weight467.31 g/mol
Exact Mass467.08
IUPAC Name7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole
SMILESCOc1cc(P(C)(C)=O)c2[nH]cc(-c3nc(OCC(F)(F)F)ncc3C(F)(F)F)c2c1
InChIInChI=1S/C18H16F6N3O3P/c1-29-9-4-10-11(6-25-15(10)13(5-9)31(2,3)28)14-12(18(22,23)24)7-26-16(27-14)30-8-17(19,20)21/h4-7,25H,8H2,1-3H3
InChIKeyAGYLIIPKEUSJQX-UHFFFAOYSA-N
XLogP4.84
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole?
The IUPAC name of 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole (CID 164544656) is 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole.
What is the SMILES notation for 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole?
The canonical SMILES for 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole is COc1cc(P(C)(C)=O)c2[nH]cc(-c3nc(OCC(F)(F)F)ncc3C(F)(F)F)c2c1.
What is the InChIKey of 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole?
The InChIKey is AGYLIIPKEUSJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N3O3P/c1-29-9-4-10-11(6-25-15(10)13(5-9)31(2,3)28)14-12(18(22,23)24)7-26-16(27-14)30-8-17(19,20)21/h4-7,25H,8H2,1-3H3.
What are the key properties of 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole?
7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole has a molecular weight of 467.31 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-dimethylphosphoryl-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole is sourced from PubChem (CID 164544656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).