4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

C30H30F3N3O2 — CID 22285741

IUPAC4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C30H30F3N3O2/c1-5-35(6-2)29(38)22-15-13-21(14-16-22)28(24-10-8-12-26(37)18-24)36-20(4)27(19(3)34-36)23-9-7-11-25(17-23)30(31,32)33/h7-18,28,37H,5-6H2,1-4H3
InChIKeyVYOOSDMOGHSLOO-UHFFFAOYSA-N
MW521.58 g/mol
LogP7.01
Rot. Bonds7

About 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 22285741) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID22285741
Molecular FormulaC30H30F3N3O2
Molecular Weight521.58 g/mol
Exact Mass521.23
IUPAC Name4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C30H30F3N3O2/c1-5-35(6-2)29(38)22-15-13-21(14-16-22)28(24-10-8-12-26(37)18-24)36-20(4)27(19(3)34-36)23-9-7-11-25(17-23)30(31,32)33/h7-18,28,37H,5-6H2,1-4H3
InChIKeyVYOOSDMOGHSLOO-UHFFFAOYSA-N
XLogP7.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (CID 22285741) is 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is VYOOSDMOGHSLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c1-5-35(6-2)29(38)22-15-13-21(14-16-22)28(24-10-8-12-26(37)18-24)36-20(4)27(19(3)34-36)23-9-7-11-25(17-23)30(31,32)33/h7-18,28,37H,5-6H2,1-4H3.
What are the key properties of 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 521.58 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 22285741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).