2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide

C20H17Cl2F4N3O3 — CID 146426058

IUPAC2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide
SMILESO=C(Nc1ncc(Cl)cc1F)C(C1COC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C20H17Cl2F4N3O3/c21-6-16(30)29(8-11-1-3-13(4-2-11)20(24,25)26)17(12-9-32-10-12)19(31)28-18-15(23)5-14(22)7-27-18/h1-5,7,12,17H,6,8-10H2,(H,27,28,31)
InChIKeyYEBNEYSSUJXHBT-UHFFFAOYSA-N
MW494.27 g/mol
LogP4.11
Rot. Bonds7

About 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide

2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide (PubChem CID 146426058) has the molecular formula C20H17Cl2F4N3O3 and a molecular weight of 494.27 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide
PubChem CID146426058
Molecular FormulaC20H17Cl2F4N3O3
Molecular Weight494.27 g/mol
Exact Mass493.06
IUPAC Name2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide
SMILESO=C(Nc1ncc(Cl)cc1F)C(C1COC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C20H17Cl2F4N3O3/c21-6-16(30)29(8-11-1-3-13(4-2-11)20(24,25)26)17(12-9-32-10-12)19(31)28-18-15(23)5-14(22)7-27-18/h1-5,7,12,17H,6,8-10H2,(H,27,28,31)
InChIKeyYEBNEYSSUJXHBT-UHFFFAOYSA-N
XLogP4.11
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide (CID 146426058) is 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide is O=C(Nc1ncc(Cl)cc1F)C(C1COC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide?
The InChIKey is YEBNEYSSUJXHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F4N3O3/c21-6-16(30)29(8-11-1-3-13(4-2-11)20(24,25)26)17(12-9-32-10-12)19(31)28-18-15(23)5-14(22)7-27-18/h1-5,7,12,17H,6,8-10H2,(H,27,28,31).
What are the key properties of 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide?
2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide has a molecular weight of 494.27 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-(5-chloro-3-fluoro-2-pyridinyl)-2-(oxetan-3-yl)acetamide is sourced from PubChem (CID 146426058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).