2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide

C20H20ClF4N3O5 — CID 155303024

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H20ClF4N3O5/c21-14-5-4-13(8-15(14)22)32-10-18(31)27-9-12(29)6-7-26-17(30)11-33-19-3-1-2-16(28-19)20(23,24)25/h1-5,8,12,29H,6-7,9-11H2,(H,26,30)(H,27,31)/t12-/m0/s1
InChIKeyASJREJOLDHBLJJ-LBPRGKRZSA-N
MW493.84 g/mol
LogP2.33
Rot. Bonds11

About 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide (PubChem CID 155303024) has the molecular formula C20H20ClF4N3O5 and a molecular weight of 493.84 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide
PubChem CID155303024
Molecular FormulaC20H20ClF4N3O5
Molecular Weight493.84 g/mol
Exact Mass493.10
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)COc1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H20ClF4N3O5/c21-14-5-4-13(8-15(14)22)32-10-18(31)27-9-12(29)6-7-26-17(30)11-33-19-3-1-2-16(28-19)20(23,24)25/h1-5,8,12,29H,6-7,9-11H2,(H,26,30)(H,27,31)/t12-/m0/s1
InChIKeyASJREJOLDHBLJJ-LBPRGKRZSA-N
XLogP2.33
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.84
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide (CID 155303024) is 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide is O=C(COc1ccc(Cl)c(F)c1)NC[C@@H](O)CCNC(=O)COc1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide?
The InChIKey is ASJREJOLDHBLJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20ClF4N3O5/c21-14-5-4-13(8-15(14)22)32-10-18(31)27-9-12(29)6-7-26-17(30)11-33-19-3-1-2-16(28-19)20(23,24)25/h1-5,8,12,29H,6-7,9-11H2,(H,26,30)(H,27,31)/t12-/m0/s1.
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide has a molecular weight of 493.84 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]butyl]acetamide is sourced from PubChem (CID 155303024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).