5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid

C24H22F4N2O3 — CID 118516831

IUPAC5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCn1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C24H22F4N2O3/c1-22(2,21(31)32)8-5-9-30-13-14(12-29-30)17-10-15(25)11-19-20(17)16-6-3-4-7-18(16)23(19,33)24(26,27)28/h3-4,6-7,10-13,33H,5,8-9H2,1-2H3,(H,31,32)/t23-/m1/s1
InChIKeyVJKPWZRPPMICAF-HSZRJFAPSA-N
MW462.44 g/mol
LogP5.36
Rot. Bonds6

About 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid

5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid (PubChem CID 118516831) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid
PubChem CID118516831
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCn1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C24H22F4N2O3/c1-22(2,21(31)32)8-5-9-30-13-14(12-29-30)17-10-15(25)11-19-20(17)16-6-3-4-7-18(16)23(19,33)24(26,27)28/h3-4,6-7,10-13,33H,5,8-9H2,1-2H3,(H,31,32)/t23-/m1/s1
InChIKeyVJKPWZRPPMICAF-HSZRJFAPSA-N
XLogP5.36
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid (CID 118516831) is 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid is CC(C)(CCCn1cc(-c2cc(F)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid?
The InChIKey is VJKPWZRPPMICAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-22(2,21(31)32)8-5-9-30-13-14(12-29-30)17-10-15(25)11-19-20(17)16-6-3-4-7-18(16)23(19,33)24(26,27)28/h3-4,6-7,10-13,33H,5,8-9H2,1-2H3,(H,31,32)/t23-/m1/s1.
What are the key properties of 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid?
5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid has a molecular weight of 462.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(9R)-2-fluoro-9-hydroxy-9-(trifluoromethyl)fluoren-4-yl]pyrazol-1-yl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 118516831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).