4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid

C26H26F3N3O5 — CID 86615706

IUPAC4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1
InChIInChI=1S/C26H26F3N3O5/c1-35-24-31-21(18-3-2-4-19(15-18)25(23(33)34)10-13-36-14-11-25)16-22(32-24)30-12-9-17-5-7-20(8-6-17)37-26(27,28)29/h2-8,15-16H,9-14H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyXBLCSUSPJSISMH-UHFFFAOYSA-N
MW517.50 g/mol
LogP4.84
Rot. Bonds9

About 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid

4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid (PubChem CID 86615706) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid
PubChem CID86615706
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid
SMILESCOc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1
InChIInChI=1S/C26H26F3N3O5/c1-35-24-31-21(18-3-2-4-19(15-18)25(23(33)34)10-13-36-14-11-25)16-22(32-24)30-12-9-17-5-7-20(8-6-17)37-26(27,28)29/h2-8,15-16H,9-14H2,1H3,(H,33,34)(H,30,31,32)
InChIKeyXBLCSUSPJSISMH-UHFFFAOYSA-N
XLogP4.84
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid (CID 86615706) is 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid is COc1nc(NCCc2ccc(OC(F)(F)F)cc2)cc(-c2cccc(C3(C(=O)O)CCOCC3)c2)n1.
What is the InChIKey of 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
The InChIKey is XBLCSUSPJSISMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-35-24-31-21(18-3-2-4-19(15-18)25(23(33)34)10-13-36-14-11-25)16-22(32-24)30-12-9-17-5-7-20(8-6-17)37-26(27,28)29/h2-8,15-16H,9-14H2,1H3,(H,33,34)(H,30,31,32).
What are the key properties of 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid?
4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid has a molecular weight of 517.50 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 86615706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).