6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one

C67H67F12N7O14 — CID 159858148

About 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one

6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one (PubChem CID 159858148) has the molecular formula C67H67F12N7O14 and a molecular weight of 1422.28 g/mol. Its IUPAC name is 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one
• PubChem CID: 159858148
• Molecular Formula: C67H67F12N7O14
• Molecular Weight: 1422.28 g/mol
• Exact Mass: 1421.46
• IUPAC Name: 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one
• SMILES: COc1cc2c(cc1N1CCNCC1)CCC2=O.COc1cc2c(cc1N1CCOCC1)C/C(=C\c1cccc(C(O)(O)C(F)(F)F)n1)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cccc(C(O)(O)C(F)(F)F)n1)C2=O.O=Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)n1
• InChI: InChI=1S/C22H23F3N2O5.C22H21F3N2O5.C14H18N2O2.C9H5F6NO2/c2*1-31-18-12-16-13(11-17(18)27-5-7-32-8-6-27)9-14(20(16)28)10-15-3-2-4-19(26-15)21(29,30)22(23,24)25;1-18-14-9-11-10(2-3-13(11)17)8-12(14)16-6-4-15-5-7-16;10-8(11,12)7(18,9(13,14)15)6-3-1-2-5(4-17)16-6/h2-4,11-12,14,29-30H,5-10H2,1H3;2-4,10-12,29-30H,5-9H2,1H3;8-9,15H,2-7H2,1H3;1-4,18H/b;14-10+
• InChIKey: NQUHXRKMAFADRX-CQRLCLJESA-N
• XLogP: 8.11
• TPSA: 276.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1422.28
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one?

The IUPAC name of 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one (CID 159858148) is 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one.

What is the SMILES notation for 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one?

The canonical SMILES for 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one is COc1cc2c(cc1N1CCNCC1)CCC2=O.COc1cc2c(cc1N1CCOCC1)C/C(=C\c1cccc(C(O)(O)C(F)(F)F)n1)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1cccc(C(O)(O)C(F)(F)F)n1)C2=O.O=Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)n1.

What is the InChIKey of 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one?

The InChIKey is NQUHXRKMAFADRX-CQRLCLJESA-N. The full InChI is InChI=1S/C22H23F3N2O5.C22H21F3N2O5.C14H18N2O2.C9H5F6NO2/c2*1-31-18-12-16-13(11-17(18)27-5-7-32-8-6-27)9-14(20(16)28)10-15-3-2-4-19(26-15)21(29,30)22(23,24)25;1-18-14-9-11-10(2-3-13(11)17)8-12(14)16-6-4-15-5-7-16;10-8(11,12)7(18,9(13,14)15)6-3-1-2-5(4-17)16-6/h2-4,11-12,14,29-30H,5-10H2,1H3;2-4,10-12,29-30H,5-9H2,1H3;8-9,15H,2-7H2,1H3;1-4,18H/b;14-10+;;.

What are the key properties of 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one?

6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one has a molecular weight of 1422.28 g/mol, XLogP of 8.11, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-2-carbaldehyde;6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methyl]-2,3-dihydroinden-1-one;(2E)-6-methoxy-5-morpholin-4-yl-2-[[6-(2,2,2-trifluoro-1,1-dihydroxyethyl)-2-pyridinyl]methylidene]-3H-inden-1-one;6-methoxy-5-piperazin-1-yl-2,3-dihydroinden-1-one is sourced from PubChem (CID 159858148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).