N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide

C27H23ClF3N3O3 — CID 87269218

IUPACN-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1CCc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C27H23ClF3N3O3/c1-36-24-16-25(37-2)20(22-12-13-32-34(22)23-9-4-3-8-21(23)28)15-18(24)11-10-17-6-5-7-19(14-17)33-26(35)27(29,30)31/h3-9,12-16H,10-11H2,1-2H3,(H,33,35)
InChIKeyBEXHKAWSLZXHLJ-UHFFFAOYSA-N
MW529.95 g/mol
LogP6.50
Rot. Bonds8

About N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87269218) has the molecular formula C27H23ClF3N3O3 and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID87269218
Molecular FormulaC27H23ClF3N3O3
Molecular Weight529.95 g/mol
Exact Mass529.14
IUPAC NameN-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1CCc1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C27H23ClF3N3O3/c1-36-24-16-25(37-2)20(22-12-13-32-34(22)23-9-4-3-8-21(23)28)15-18(24)11-10-17-6-5-7-19(14-17)33-26(35)27(29,30)31/h3-9,12-16H,10-11H2,1-2H3,(H,33,35)
InChIKeyBEXHKAWSLZXHLJ-UHFFFAOYSA-N
XLogP6.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide (CID 87269218) is N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide is COc1cc(OC)c(-c2ccnn2-c2ccccc2Cl)cc1CCc1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is BEXHKAWSLZXHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O3/c1-36-24-16-25(37-2)20(22-12-13-32-34(22)23-9-4-3-8-21(23)28)15-18(24)11-10-17-6-5-7-19(14-17)33-26(35)27(29,30)31/h3-9,12-16H,10-11H2,1-2H3,(H,33,35).
What are the key properties of N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide?
N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 529.95 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dimethoxyphenyl]ethyl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87269218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).