CID 90246749

C22H21F3N2O4 — CID 90246749

IUPAC—
SMILESCC1(C)Oc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H21F3N2O4/c1-19(2)20(10-28-11-20)21(12-29-18(26)27-21)16-9-14(6-7-17(16)31-19)13-4-3-5-15(8-13)30-22(23,24)25/h3-9H,10-12H2,1-2H3,(H2,26,27)
InChIKeyQIAHDRDUKXPIPE-UHFFFAOYSA-N
MW434.41 g/mol
LogP3.98
Rot. Bonds2

About CID 90246749

CID 90246749 (PubChem CID 90246749) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol.

Molecular Properties

Compound NameCID 90246749
PubChem CID90246749
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name—
SMILESCC1(C)Oc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C2(COC(N)=N2)C12COC2
InChIInChI=1S/C22H21F3N2O4/c1-19(2)20(10-28-11-20)21(12-29-18(26)27-21)16-9-14(6-7-17(16)31-19)13-4-3-5-15(8-13)30-22(23,24)25/h3-9H,10-12H2,1-2H3,(H2,26,27)
InChIKeyQIAHDRDUKXPIPE-UHFFFAOYSA-N
XLogP3.98
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 90246749?
The IUPAC name of CID 90246749 (CID 90246749) is not available.
What is the SMILES notation for CID 90246749?
The canonical SMILES for CID 90246749 is CC1(C)Oc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C2(COC(N)=N2)C12COC2.
What is the InChIKey of CID 90246749?
The InChIKey is QIAHDRDUKXPIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-19(2)20(10-28-11-20)21(12-29-18(26)27-21)16-9-14(6-7-17(16)31-19)13-4-3-5-15(8-13)30-22(23,24)25/h3-9H,10-12H2,1-2H3,(H2,26,27).
What are the key properties of CID 90246749?
CID 90246749 has a molecular weight of 434.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90246749 is sourced from PubChem (CID 90246749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).