1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine

C28H36F3N3O — CID 72724667

IUPAC1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)C(c2ccccc2)=NN(c2ccc(C(F)(F)F)cc2)C1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C28H36F3N3O/c1-25(2)17-10-18-26(3,4)34(25)35-19-23-27(5,6)24(20-11-8-7-9-12-20)32-33(23)22-15-13-21(14-16-22)28(29,30)31/h7-9,11-16,23H,10,17-19H2,1-6H3
InChIKeyPLYDVOKGDXVEFS-UHFFFAOYSA-N
MW487.61 g/mol
LogP7.30
Rot. Bonds5

About 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine

1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine (PubChem CID 72724667) has the molecular formula C28H36F3N3O and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine.

Molecular Properties

Compound Name1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
PubChem CID72724667
Molecular FormulaC28H36F3N3O
Molecular Weight487.61 g/mol
Exact Mass487.28
IUPAC Name1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine
SMILESCC1(C)C(c2ccccc2)=NN(c2ccc(C(F)(F)F)cc2)C1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C28H36F3N3O/c1-25(2)17-10-18-26(3,4)34(25)35-19-23-27(5,6)24(20-11-8-7-9-12-20)32-33(23)22-15-13-21(14-16-22)28(29,30)31/h7-9,11-16,23H,10,17-19H2,1-6H3
InChIKeyPLYDVOKGDXVEFS-UHFFFAOYSA-N
XLogP7.30
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The IUPAC name of 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine (CID 72724667) is 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine.
What is the SMILES notation for 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The canonical SMILES for 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine is CC1(C)C(c2ccccc2)=NN(c2ccc(C(F)(F)F)cc2)C1CON1C(C)(C)CCCC1(C)C.
What is the InChIKey of 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
The InChIKey is PLYDVOKGDXVEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O/c1-25(2)17-10-18-26(3,4)34(25)35-19-23-27(5,6)24(20-11-8-7-9-12-20)32-33(23)22-15-13-21(14-16-22)28(29,30)31/h7-9,11-16,23H,10,17-19H2,1-6H3.
What are the key properties of 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine?
1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine has a molecular weight of 487.61 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,4-dimethyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrazol-3-yl]methoxy]-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 72724667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).