2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide

C22H20F3N3O3 — CID 59492632

IUPAC2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cc(-c2cnn(C)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H20F3N3O3/c1-27(2)19(29)12-31-14-8-16(13-10-26-28(3)11-13)20-15-6-4-5-7-17(15)21(30,18(20)9-14)22(23,24)25/h4-11,30H,12H2,1-3H3
InChIKeySTAQHHLWSTZMKN-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.33
Rot. Bonds4

About 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide

2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide (PubChem CID 59492632) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide
PubChem CID59492632
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cc(-c2cnn(C)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2
InChIInChI=1S/C22H20F3N3O3/c1-27(2)19(29)12-31-14-8-16(13-10-26-28(3)11-13)20-15-6-4-5-7-17(15)21(30,18(20)9-14)22(23,24)25/h4-11,30H,12H2,1-3H3
InChIKeySTAQHHLWSTZMKN-UHFFFAOYSA-N
XLogP3.33
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide?
The IUPAC name of 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide (CID 59492632) is 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide is CN(C)C(=O)COc1cc(-c2cnn(C)c2)c2c(c1)C(O)(C(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide?
The InChIKey is STAQHHLWSTZMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-27(2)19(29)12-31-14-8-16(13-10-26-28(3)11-13)20-15-6-4-5-7-17(15)21(30,18(20)9-14)22(23,24)25/h4-11,30H,12H2,1-3H3.
What are the key properties of 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide?
2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide has a molecular weight of 431.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-hydroxy-4-(1-methylpyrazol-4-yl)-9-(trifluoromethyl)fluoren-2-yl]oxy-N,N-dimethylacetamide is sourced from PubChem (CID 59492632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).