N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide

C18H14ClF7N2O3 — CID 174349922

IUPACN-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1cc(C(F)(F)F)c(OCc2ccc(Cl)cc2F)nc1CO)C(F)(F)F
InChIInChI=1S/C18H14ClF7N2O3/c19-11-2-1-10(13(20)6-11)8-31-15-12(17(21,22)23)5-9(14(7-29)28-15)3-4-27-16(30)18(24,25)26/h1-2,5-6,29H,3-4,7-8H2,(H,27,30)
InChIKeyARIFEXZODFJJSY-UHFFFAOYSA-N
MW474.76 g/mol
LogP4.19
Rot. Bonds7

About N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 174349922) has the molecular formula C18H14ClF7N2O3 and a molecular weight of 474.76 g/mol. Its IUPAC name is N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID174349922
Molecular FormulaC18H14ClF7N2O3
Molecular Weight474.76 g/mol
Exact Mass474.06
IUPAC NameN-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1cc(C(F)(F)F)c(OCc2ccc(Cl)cc2F)nc1CO)C(F)(F)F
InChIInChI=1S/C18H14ClF7N2O3/c19-11-2-1-10(13(20)6-11)8-31-15-12(17(21,22)23)5-9(14(7-29)28-15)3-4-27-16(30)18(24,25)26/h1-2,5-6,29H,3-4,7-8H2,(H,27,30)
InChIKeyARIFEXZODFJJSY-UHFFFAOYSA-N
XLogP4.19
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.76
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide (CID 174349922) is N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide is O=C(NCCc1cc(C(F)(F)F)c(OCc2ccc(Cl)cc2F)nc1CO)C(F)(F)F.
What is the InChIKey of N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is ARIFEXZODFJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF7N2O3/c19-11-2-1-10(13(20)6-11)8-31-15-12(17(21,22)23)5-9(14(7-29)28-15)3-4-27-16(30)18(24,25)26/h1-2,5-6,29H,3-4,7-8H2,(H,27,30).
What are the key properties of N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 474.76 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-(hydroxymethyl)-5-(trifluoromethyl)-3-pyridinyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 174349922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).