2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide

C22H20ClF2N5O3 — CID 162533754

IUPAC2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)C1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C22H20ClF2N5O3/c23-8-19(31)30(17-3-1-14(2-4-17)18-11-28-13-33-18)20(15-9-26-12-27-10-15)21(32)29-16-5-6-22(24,25)7-16/h1-4,9-13,16,20H,5-8H2,(H,29,32)
InChIKeyDGSSPBYTNXEMRG-UHFFFAOYSA-N
MW475.88 g/mol
LogP3.75
Rot. Bonds7

About 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533754) has the molecular formula C22H20ClF2N5O3 and a molecular weight of 475.88 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533754
Molecular FormulaC22H20ClF2N5O3
Molecular Weight475.88 g/mol
Exact Mass475.12
IUPAC Name2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)C1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C22H20ClF2N5O3/c23-8-19(31)30(17-3-1-14(2-4-17)18-11-28-13-33-18)20(15-9-26-12-27-10-15)21(32)29-16-5-6-22(24,25)7-16/h1-4,9-13,16,20H,5-8H2,(H,29,32)
InChIKeyDGSSPBYTNXEMRG-UHFFFAOYSA-N
XLogP3.75
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide (CID 162533754) is 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)C1)C(c1cncnc1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is DGSSPBYTNXEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O3/c23-8-19(31)30(17-3-1-14(2-4-17)18-11-28-13-33-18)20(15-9-26-12-27-10-15)21(32)29-16-5-6-22(24,25)7-16/h1-4,9-13,16,20H,5-8H2,(H,29,32).
What are the key properties of 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide?
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 475.88 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(3,3-difluorocyclopentyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).