2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide

C22H21ClFN3O2 — CID 58020185

IUPAC2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide
SMILESCOc1ccc(Cc2ccc(N(C)CC(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClFN3O2/c1-27(13-19(25)28)20-9-6-14(12-26-20)10-16-7-8-18(29-2)21(22(16)24)15-4-3-5-17(23)11-15/h3-9,11-12H,10,13H2,1-2H3,(H2,25,28)
InChIKeyVYOGRULUAHBRDM-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.06
Rot. Bonds7

About 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide

2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide (PubChem CID 58020185) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide.

Molecular Properties

Compound Name2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide
PubChem CID58020185
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide
SMILESCOc1ccc(Cc2ccc(N(C)CC(N)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H21ClFN3O2/c1-27(13-19(25)28)20-9-6-14(12-26-20)10-16-7-8-18(29-2)21(22(16)24)15-4-3-5-17(23)11-15/h3-9,11-12H,10,13H2,1-2H3,(H2,25,28)
InChIKeyVYOGRULUAHBRDM-UHFFFAOYSA-N
XLogP4.06
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide?
The IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide (CID 58020185) is 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide.
What is the SMILES notation for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide?
The canonical SMILES for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide is COc1ccc(Cc2ccc(N(C)CC(N)=O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide?
The InChIKey is VYOGRULUAHBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-27(13-19(25)28)20-9-6-14(12-26-20)10-16-7-8-18(29-2)21(22(16)24)15-4-3-5-17(23)11-15/h3-9,11-12H,10,13H2,1-2H3,(H2,25,28).
What are the key properties of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide?
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide has a molecular weight of 413.88 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-methylamino]acetamide is sourced from PubChem (CID 58020185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).