N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide

C22H17Cl2F3N2O2 — CID 87679682

IUPACN-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(C)nc(N(C(=O)C(F)(F)F)c2cccc(COc3cc(Cl)ccc3Cl)c2)c1
InChIInChI=1S/C22H17Cl2F3N2O2/c1-13-8-14(2)28-20(9-13)29(21(30)22(25,26)27)17-5-3-4-15(10-17)12-31-19-11-16(23)6-7-18(19)24/h3-11H,12H2,1-2H3
InChIKeyOCAPOAOJBZBWEP-UHFFFAOYSA-N
MW469.29 g/mol
LogP6.81
Rot. Bonds5

About N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide

N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide (PubChem CID 87679682) has the molecular formula C22H17Cl2F3N2O2 and a molecular weight of 469.29 g/mol. Its IUPAC name is N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide
PubChem CID87679682
Molecular FormulaC22H17Cl2F3N2O2
Molecular Weight469.29 g/mol
Exact Mass468.06
IUPAC NameN-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(C)nc(N(C(=O)C(F)(F)F)c2cccc(COc3cc(Cl)ccc3Cl)c2)c1
InChIInChI=1S/C22H17Cl2F3N2O2/c1-13-8-14(2)28-20(9-13)29(21(30)22(25,26)27)17-5-3-4-15(10-17)12-31-19-11-16(23)6-7-18(19)24/h3-11H,12H2,1-2H3
InChIKeyOCAPOAOJBZBWEP-UHFFFAOYSA-N
XLogP6.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide (CID 87679682) is N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide is Cc1cc(C)nc(N(C(=O)C(F)(F)F)c2cccc(COc3cc(Cl)ccc3Cl)c2)c1.
What is the InChIKey of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide?
The InChIKey is OCAPOAOJBZBWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O2/c1-13-8-14(2)28-20(9-13)29(21(30)22(25,26)27)17-5-3-4-15(10-17)12-31-19-11-16(23)6-7-18(19)24/h3-11H,12H2,1-2H3.
What are the key properties of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide?
N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide has a molecular weight of 469.29 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-N-(4,6-dimethyl-2-pyridinyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87679682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).