2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate

C39H41ClF3N5O7 — CID 70138183

IUPAC2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
SMILESCCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChIInChI=1S/C25H25F3N2O6.C14H16ClN3O/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h6-13,15H,5,14H2,1-4H3;3-8H,9-10H2,1-2H3
InChIKeyWQQHCWIJVIFRRS-UHFFFAOYSA-N
MW784.23 g/mol
LogP6.37
Rot. Bonds12

About 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate

2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (PubChem CID 70138183) has the molecular formula C39H41ClF3N5O7 and a molecular weight of 784.23 g/mol. Its IUPAC name is 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.

Molecular Properties

Compound Name2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
PubChem CID70138183
Molecular FormulaC39H41ClF3N5O7
Molecular Weight784.23 g/mol
Exact Mass783.26
IUPAC Name2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
SMILESCCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
InChIInChI=1S/C25H25F3N2O6.C14H16ClN3O/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h6-13,15H,5,14H2,1-4H3;3-8H,9-10H2,1-2H3
InChIKeyWQQHCWIJVIFRRS-UHFFFAOYSA-N
XLogP6.37
TPSA126.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.23
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
The IUPAC name of 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (CID 70138183) is 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.
What is the SMILES notation for 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
The canonical SMILES for 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
The InChIKey is WQQHCWIJVIFRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O6.C14H16ClN3O/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h6-13,15H,5,14H2,1-4H3;3-8H,9-10H2,1-2H3.
What are the key properties of 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate has a molecular weight of 784.23 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is sourced from PubChem (CID 70138183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).