N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide

C20H13Cl2F3N2O2 — CID 87680840

IUPACN-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide
SMILESO=C(N(c1cccc(COc2cc(Cl)ccc2Cl)c1)c1ccccn1)C(F)(F)F
InChIInChI=1S/C20H13Cl2F3N2O2/c21-14-7-8-16(22)17(11-14)29-12-13-4-3-5-15(10-13)27(19(28)20(23,24)25)18-6-1-2-9-26-18/h1-11H,12H2
InChIKeyJQKUFBCCXSXKRF-UHFFFAOYSA-N
MW441.24 g/mol
LogP6.19
Rot. Bonds5

About N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide

N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide (PubChem CID 87680840) has the molecular formula C20H13Cl2F3N2O2 and a molecular weight of 441.24 g/mol. Its IUPAC name is N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide
PubChem CID87680840
Molecular FormulaC20H13Cl2F3N2O2
Molecular Weight441.24 g/mol
Exact Mass440.03
IUPAC NameN-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide
SMILESO=C(N(c1cccc(COc2cc(Cl)ccc2Cl)c1)c1ccccn1)C(F)(F)F
InChIInChI=1S/C20H13Cl2F3N2O2/c21-14-7-8-16(22)17(11-14)29-12-13-4-3-5-15(10-13)27(19(28)20(23,24)25)18-6-1-2-9-26-18/h1-11H,12H2
InChIKeyJQKUFBCCXSXKRF-UHFFFAOYSA-N
XLogP6.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.24
LogP ≤ 56.19
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]-2,2,2-trifluoro-N-pyridin-2-ylacetamide?
The IUPAC name of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide (CID 87680840) is N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide.
What is the SMILES notation for N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide?
The canonical SMILES for N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide is O=C(N(c1cccc(COc2cc(Cl)ccc2Cl)c1)c1ccccn1)C(F)(F)F.
What is the InChIKey of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide?
The InChIKey is JQKUFBCCXSXKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O2/c21-14-7-8-16(22)17(11-14)29-12-13-4-3-5-15(10-13)27(19(28)20(23,24)25)18-6-1-2-9-26-18/h1-11H,12H2.
What are the key properties of N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide?
N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide has a molecular weight of 441.24 g/mol, XLogP of 6.19, 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]-2,2,2-trifluoro-N-pyridin-2-ylacetamide is sourced from PubChem (CID 87680840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).