2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one

C23H22F6N2O4 — CID 122521985

IUPAC2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1)C2=O
InChIInChI=1S/C23H22F6N2O4/c1-34-19-11-17-13(10-18(19)31-4-6-35-7-5-31)8-14(20(17)32)9-16-3-2-15(12-30-16)21(33,22(24,25)26)23(27,28)29/h2-3,10-12,14,33H,4-9H2,1H3
InChIKeyWZBQEWFFJDQJGX-UHFFFAOYSA-N
MW504.43 g/mol
LogP3.84
Rot. Bonds5

About 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one

2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one (PubChem CID 122521985) has the molecular formula C23H22F6N2O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
PubChem CID122521985
Molecular FormulaC23H22F6N2O4
Molecular Weight504.43 g/mol
Exact Mass504.15
IUPAC Name2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1)C2=O
InChIInChI=1S/C23H22F6N2O4/c1-34-19-11-17-13(10-18(19)31-4-6-35-7-5-31)8-14(20(17)32)9-16-3-2-15(12-30-16)21(33,22(24,25)26)23(27,28)29/h2-3,10-12,14,33H,4-9H2,1H3
InChIKeyWZBQEWFFJDQJGX-UHFFFAOYSA-N
XLogP3.84
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one (CID 122521985) is 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one is COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cn1)C2=O.
What is the InChIKey of 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
The InChIKey is WZBQEWFFJDQJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O4/c1-34-19-11-17-13(10-18(19)31-4-6-35-7-5-31)8-14(20(17)32)9-16-3-2-15(12-30-16)21(33,22(24,25)26)23(27,28)29/h2-3,10-12,14,33H,4-9H2,1H3.
What are the key properties of 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one?
2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one has a molecular weight of 504.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 122521985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).