3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

C29H28F3N3O2 — CID 19346925

IUPAC3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)c2)cc1
InChIInChI=1S/C29H28F3N3O2/c1-28(2,3)23-10-12-26(13-11-23)37-19-21-7-4-8-22(14-21)27(36)34-25-16-33-35(18-25)17-20-6-5-9-24(15-20)29(30,31)32/h4-16,18H,17,19H2,1-3H3,(H,34,36)
InChIKeyQSARYCNAXLPGEO-UHFFFAOYSA-N
MW507.56 g/mol
LogP7.08
Rot. Bonds7

About 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (PubChem CID 19346925) has the molecular formula C29H28F3N3O2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
PubChem CID19346925
Molecular FormulaC29H28F3N3O2
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
SMILESCC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)c2)cc1
InChIInChI=1S/C29H28F3N3O2/c1-28(2,3)23-10-12-26(13-11-23)37-19-21-7-4-8-22(14-21)27(36)34-25-16-33-35(18-25)17-20-6-5-9-24(15-20)29(30,31)32/h4-16,18H,17,19H2,1-3H3,(H,34,36)
InChIKeyQSARYCNAXLPGEO-UHFFFAOYSA-N
XLogP7.08
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774
3-[(2-methoxyphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845
4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346885
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346889
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408634
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410156
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
5-[(4-acetylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346867
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19336423
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (CID 19346925) is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is CC(C)(C)c1ccc(OCc2cccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
The InChIKey is QSARYCNAXLPGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O2/c1-28(2,3)23-10-12-26(13-11-23)37-19-21-7-4-8-22(14-21)27(36)34-25-16-33-35(18-25)17-20-6-5-9-24(15-20)29(30,31)32/h4-16,18H,17,19H2,1-3H3,(H,34,36).
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide has a molecular weight of 507.56 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).