1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

C24H22F3N3O4 — CID 59492477

IUPAC1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
SMILESO=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC1
InChIInChI=1S/C24H22F3N3O4/c25-24(26,27)23(33)19-5-2-1-4-17(19)22-18(15-12-28-30(13-15)8-9-31)10-16(11-20(22)23)34-14-21(32)29-6-3-7-29/h1-2,4-5,10-13,31,33H,3,6-9,14H2
InChIKeyKBCWCCPTJBFRHD-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.93
Rot. Bonds6

About 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone

1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (PubChem CID 59492477) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
PubChem CID59492477
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC Name1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
SMILESO=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC1
InChIInChI=1S/C24H22F3N3O4/c25-24(26,27)23(33)19-5-2-1-4-17(19)22-18(15-12-28-30(13-15)8-9-31)10-16(11-20(22)23)34-14-21(32)29-6-3-7-29/h1-2,4-5,10-13,31,33H,3,6-9,14H2
InChIKeyKBCWCCPTJBFRHD-UHFFFAOYSA-N
XLogP2.93
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-2-(4-(9-Hydroxy-2-(3-hydroxy-3-methylbutoxy)-9-(trifluoromethyl)-9H-fluoren-4-yl)-1H-pyrazol-1-yl)-2-methylpropanamide
CID 78210288
4-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxybutanoic acid
CID 46190786
2-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyacetamide
CID 46191619
2-(5-Hydroxypentoxy)-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-9-ol
CID 59492469
4-[1-(2-Hydroxyethyl)pyrazol-4-yl]-2-methoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59492485
2-[9-Hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyacetamide
CID 59492494
5-[9-Hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxypentanoic acid
CID 59492538
1-(3-Hydroxyazetidin-1-yl)-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
CID 59492578
3-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylpropanamide
CID 59492582
4-[4-[9-Hydroxy-2-methoxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]butanoic acid
CID 59492595
1-[4-(Hydroxymethyl)piperidin-1-yl]-2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethanone
CID 59492616
N-[2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxyethyl]-N-methylacetamide
CID 59492619

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone (CID 59492477) is 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is O=C(COc1cc(-c2cnn(CCO)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
The InChIKey is KBCWCCPTJBFRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c25-24(26,27)23(33)19-5-2-1-4-17(19)22-18(15-12-28-30(13-15)8-9-31)10-16(11-20(22)23)34-14-21(32)29-6-3-7-29/h1-2,4-5,10-13,31,33H,3,6-9,14H2.
What are the key properties of 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone?
1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone has a molecular weight of 473.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[9-hydroxy-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-9-(trifluoromethyl)fluoren-2-yl]oxyethanone is sourced from PubChem (CID 59492477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).