6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one

C21H19F3N2O3 — CID 123454395

IUPAC6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(=Cc1ncccc1C(F)(F)F)C2=O
InChIInChI=1S/C21H19F3N2O3/c1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17/h2-4,10-12H,5-9H2,1H3
InChIKeyBCXVDCFRZBGANP-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.77
Rot. Bonds3

About 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one

6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one (PubChem CID 123454395) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
PubChem CID123454395
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(=Cc1ncccc1C(F)(F)F)C2=O
InChIInChI=1S/C21H19F3N2O3/c1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17/h2-4,10-12H,5-9H2,1H3
InChIKeyBCXVDCFRZBGANP-UHFFFAOYSA-N
XLogP3.77
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
The IUPAC name of 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one (CID 123454395) is 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
The canonical SMILES for 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one is COc1cc2c(cc1N1CCOCC1)CC(=Cc1ncccc1C(F)(F)F)C2=O.
What is the InChIKey of 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
The InChIKey is BCXVDCFRZBGANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-28-19-12-15-13(11-18(19)26-5-7-29-8-6-26)9-14(20(15)27)10-17-16(21(22,23)24)3-2-4-25-17/h2-4,10-12H,5-9H2,1H3.
What are the key properties of 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one?
6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one has a molecular weight of 404.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-morpholin-4-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 123454395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).