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

C23H25F3N2O4 — CID 139312706

IUPAC6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(Cc1cncc(C(C)(O)C(F)(F)F)c1)C2=O
InChIInChI=1S/C23H25F3N2O4/c1-22(30,23(24,25)26)17-8-14(12-27-13-17)7-16-9-15-10-19(28-3-5-32-6-4-28)20(31-2)11-18(15)21(16)29/h8,10-13,16,30H,3-7,9H2,1-2H3
InChIKeyPWDBASHQIHRADW-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.29
Rot. Bonds5

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

6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one (PubChem CID 139312706) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one
PubChem CID139312706
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(Cc1cncc(C(C)(O)C(F)(F)F)c1)C2=O
InChIInChI=1S/C23H25F3N2O4/c1-22(30,23(24,25)26)17-8-14(12-27-13-17)7-16-9-15-10-19(28-3-5-32-6-4-28)20(31-2)11-18(15)21(16)29/h8,10-13,16,30H,3-7,9H2,1-2H3
InChIKeyPWDBASHQIHRADW-UHFFFAOYSA-N
XLogP3.29
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one (CID 139312706) is 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one is COc1cc2c(cc1N1CCOCC1)CC(Cc1cncc(C(C)(O)C(F)(F)F)c1)C2=O.
What is the InChIKey of 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is PWDBASHQIHRADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-22(30,23(24,25)26)17-8-14(12-27-13-17)7-16-9-15-10-19(28-3-5-32-6-4-28)20(31-2)11-18(15)21(16)29/h8,10-13,16,30H,3-7,9H2,1-2H3.
What are the key properties of 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one?
6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 450.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-morpholin-4-yl-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 139312706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).