6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one

C26H22F3N3O3 — CID 51002448

IUPAC6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESO=C1C(c2cncnc2)=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)19-3-1-17(2-4-19)23-21-6-5-20(35-12-9-32-7-10-34-11-8-32)13-22(21)25(33)24(23)18-14-30-16-31-15-18/h1-6,13-16H,7-12H2
InChIKeyWPCBHVQSXFRTNF-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.36
Rot. Bonds6

About 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one

6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one (PubChem CID 51002448) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one.

Molecular Properties

Compound Name6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
PubChem CID51002448
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
SMILESO=C1C(c2cncnc2)=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C26H22F3N3O3/c27-26(28,29)19-3-1-17(2-4-19)23-21-6-5-20(35-12-9-32-7-10-34-11-8-32)13-22(21)25(33)24(23)18-14-30-16-31-15-18/h1-6,13-16H,7-12H2
InChIKeyWPCBHVQSXFRTNF-UHFFFAOYSA-N
XLogP4.36
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The IUPAC name of 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one (CID 51002448) is 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one.
What is the SMILES notation for 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The canonical SMILES for 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one is O=C1C(c2cncnc2)=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCN3CCOCC3)cc21.
What is the InChIKey of 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
The InChIKey is WPCBHVQSXFRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-26(28,29)19-3-1-17(2-4-19)23-21-6-5-20(35-12-9-32-7-10-34-11-8-32)13-22(21)25(33)24(23)18-14-30-16-31-15-18/h1-6,13-16H,7-12H2.
What are the key properties of 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one?
6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one has a molecular weight of 481.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one is sourced from PubChem (CID 51002448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).