[2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C21H13Cl2F3N2O4 — CID 140545560

IUPAC[2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccccn1)c1cccc(COc2cc(Cl)ccc2Cl)c1OC(=O)C(F)(F)F
InChIInChI=1S/C21H13Cl2F3N2O4/c22-13-7-8-15(23)16(10-13)31-11-12-4-3-5-14(18(12)32-20(30)21(24,25)26)19(29)28-17-6-1-2-9-27-17/h1-10H,11H2,(H,27,28,29)
InChIKeyWOOCHNLOTYSULI-UHFFFAOYSA-N
MW485.25 g/mol
LogP5.69
Rot. Bonds6

About [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 140545560) has the molecular formula C21H13Cl2F3N2O4 and a molecular weight of 485.25 g/mol. Its IUPAC name is [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID140545560
Molecular FormulaC21H13Cl2F3N2O4
Molecular Weight485.25 g/mol
Exact Mass484.02
IUPAC Name[2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1ccccn1)c1cccc(COc2cc(Cl)ccc2Cl)c1OC(=O)C(F)(F)F
InChIInChI=1S/C21H13Cl2F3N2O4/c22-13-7-8-15(23)16(10-13)31-11-12-4-3-5-14(18(12)32-20(30)21(24,25)26)19(29)28-17-6-1-2-9-27-17/h1-10H,11H2,(H,27,28,29)
InChIKeyWOOCHNLOTYSULI-UHFFFAOYSA-N
XLogP5.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.25
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-methyl-3-pyridinyl)-2-[(2,5-dichlorophenoxy)methyl]pyridine-3-carboxamide
CID 91566989
N-[3-[(2,5-dichlorophenoxy)methyl]phenyl]-2,2,2-trifluoro-N-pyridin-2-ylacetamide
CID 87680840
5-bromo-2-chloro-N-pyridin-2-ylbenzamide
CID 774435
2-(2,4-dichlorophenoxy)-N-pyridin-2-ylacetamide
CID 792334
3-[(2,5-dichlorophenoxy)methyl]-N-propylpyridin-2-amine
CID 63486701
2-chloro-N-pyridin-2-yl-3-(trifluoromethyl)quinoline-8-carboxamide
CID 87189922
1-(4-chloro-2-methoxyphenyl)-3-pyridin-2-ylurea
CID 51062921
4-[(4-chlorophenyl)methoxy]-3-methoxy-N-pyridin-2-ylbenzamide
CID 43016736
2-chloro-6-fluoro-N-pyridin-2-ylbenzamide
CID 47142485
1-[2-[(3-chlorophenoxy)methyl]phenyl]-2,2,2-trifluoroethanone
CID 134105100
5-chloro-2-methoxy-4-methyl-N-pyridin-2-ylbenzamide
CID 110762069
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-pyridin-2-ylbenzamide
CID 30335947

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 140545560) is [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is O=C(Nc1ccccn1)c1cccc(COc2cc(Cl)ccc2Cl)c1OC(=O)C(F)(F)F.
What is the InChIKey of [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is WOOCHNLOTYSULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O4/c22-13-7-8-15(23)16(10-13)31-11-12-4-3-5-14(18(12)32-20(30)21(24,25)26)19(29)28-17-6-1-2-9-27-17/h1-10H,11H2,(H,27,28,29).
What are the key properties of [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
[2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 485.25 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dichlorophenoxy)methyl]-6-(pyridin-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140545560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).