1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

C23H20F3N3O4 — CID 59492578

IUPAC1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
SMILESCn1cc(-c2cc(OCC(=O)N3CC(O)C3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C23H20F3N3O4/c1-28-9-13(8-27-28)17-6-15(33-12-20(31)29-10-14(30)11-29)7-19-21(17)16-4-2-3-5-18(16)22(19,32)23(24,25)26/h2-9,14,30,32H,10-12H2,1H3
InChIKeyQOUIAKVSCBBQQC-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.45
Rot. Bonds4

About 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (PubChem CID 59492578) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
PubChem CID59492578
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
SMILESCn1cc(-c2cc(OCC(=O)N3CC(O)C3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C23H20F3N3O4/c1-28-9-13(8-27-28)17-6-15(33-12-20(31)29-10-14(30)11-29)7-19-21(17)16-4-2-3-5-18(16)22(19,32)23(24,25)26/h2-9,14,30,32H,10-12H2,1H3
InChIKeyQOUIAKVSCBBQQC-UHFFFAOYSA-N
XLogP2.45
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (CID 59492578) is 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is Cn1cc(-c2cc(OCC(=O)N3CC(O)C3)cc3c2-c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The InChIKey is QOUIAKVSCBBQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-28-9-13(8-27-28)17-6-15(33-12-20(31)29-10-14(30)11-29)7-19-21(17)16-4-2-3-5-18(16)22(19,32)23(24,25)26/h2-9,14,30,32H,10-12H2,1H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone has a molecular weight of 459.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is sourced from PubChem (CID 59492578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).