3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide

C25H18Cl2F3N3O2 — CID 59240107

IUPAC3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H18Cl2F3N3O2/c1-31-24(34)17-5-2-4-16(12-17)15-8-10-19(11-9-15)35-14-18-13-22(25(28,29)30)32-33(18)23-20(26)6-3-7-21(23)27/h2-13H,14H2,1H3,(H,31,34)
InChIKeyLBYWMIDEIOPNDI-UHFFFAOYSA-N
MW520.34 g/mol
LogP6.80
Rot. Bonds6

About 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide

3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide (PubChem CID 59240107) has the molecular formula C25H18Cl2F3N3O2 and a molecular weight of 520.34 g/mol. Its IUPAC name is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide
PubChem CID59240107
Molecular FormulaC25H18Cl2F3N3O2
Molecular Weight520.34 g/mol
Exact Mass519.07
IUPAC Name3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H18Cl2F3N3O2/c1-31-24(34)17-5-2-4-16(12-17)15-8-10-19(11-9-15)35-14-18-13-22(25(28,29)30)32-33(18)23-20(26)6-3-7-21(23)27/h2-13H,14H2,1H3,(H,31,34)
InChIKeyLBYWMIDEIOPNDI-UHFFFAOYSA-N
XLogP6.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.34
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide (CID 59240107) is 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide?
The InChIKey is LBYWMIDEIOPNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2F3N3O2/c1-31-24(34)17-5-2-4-16(12-17)15-8-10-19(11-9-15)35-14-18-13-22(25(28,29)30)32-33(18)23-20(26)6-3-7-21(23)27/h2-13H,14H2,1H3,(H,31,34).
What are the key properties of 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide?
3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide has a molecular weight of 520.34 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-N-methylbenzamide is sourced from PubChem (CID 59240107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).