4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide

C26H21ClF3N3O2 — CID 19346885

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)cc2)ccc1Cl
InChIInChI=1S/C26H21ClF3N3O2/c1-17-11-23(9-10-24(17)27)35-16-18-5-7-20(8-6-18)25(34)32-22-13-31-33(15-22)14-19-3-2-4-21(12-19)26(28,29)30/h2-13,15H,14,16H2,1H3,(H,32,34)
InChIKeyRQAFQDAYLRDTTA-UHFFFAOYSA-N
MW499.92 g/mol
LogP6.74
Rot. Bonds7

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

4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (PubChem CID 19346885) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
PubChem CID19346885
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
SMILESCc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)cc2)ccc1Cl
InChIInChI=1S/C26H21ClF3N3O2/c1-17-11-23(9-10-24(17)27)35-16-18-5-7-20(8-6-18)25(34)32-22-13-31-33(15-22)14-19-3-2-4-21(12-19)26(28,29)30/h2-13,15H,14,16H2,1H3,(H,32,34)
InChIKeyRQAFQDAYLRDTTA-UHFFFAOYSA-N
XLogP6.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346925
4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
CID 19397955
3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19408812
5-[(4-acetylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346867
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
5-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346883
2,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346909
3-[(2-methoxyphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide (CID 19346885) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is Cc1cc(OCc2ccc(C(=O)Nc3cnn(Cc4cccc(C(F)(F)F)c4)c3)cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
The InChIKey is RQAFQDAYLRDTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c1-17-11-23(9-10-24(17)27)35-16-18-5-7-20(8-6-18)25(34)32-22-13-31-33(15-22)14-19-3-2-4-21(12-19)26(28,29)30/h2-13,15H,14,16H2,1H3,(H,32,34).
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide?
4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide has a molecular weight of 499.92 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).