2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C22H23ClF4N4O2 — CID 166816137

IUPAC2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(CCc1cc(F)cc(F)c1)C(=O)CCl
InChIInChI=1S/C22H23ClF4N4O2/c23-10-19(32)31(6-3-14-7-16(24)9-17(25)8-14)20(15-11-28-13-29-12-15)21(33)30-18-1-4-22(26,27)5-2-18/h7-9,11-13,18,20H,1-6,10H2,(H,30,33)
InChIKeyZYVPDEPUAKSKGY-UHFFFAOYSA-N
MW486.90 g/mol
LogP3.80
Rot. Bonds8

About 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 166816137) has the molecular formula C22H23ClF4N4O2 and a molecular weight of 486.90 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID166816137
Molecular FormulaC22H23ClF4N4O2
Molecular Weight486.90 g/mol
Exact Mass486.14
IUPAC Name2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(CCc1cc(F)cc(F)c1)C(=O)CCl
InChIInChI=1S/C22H23ClF4N4O2/c23-10-19(32)31(6-3-14-7-16(24)9-17(25)8-14)20(15-11-28-13-29-12-15)21(33)30-18-1-4-22(26,27)5-2-18/h7-9,11-13,18,20H,1-6,10H2,(H,30,33)
InChIKeyZYVPDEPUAKSKGY-UHFFFAOYSA-N
XLogP3.80
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.90
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(2-chloroacetyl)-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533782
2-(N-(2-chloroacetyl)-4-pyrimidin-4-ylanilino)-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
CID 162533785
2-[(2-chloroacetyl)-[2-(3-chlorophenyl)ethyl]amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162533663
2-[(2-chloroacetyl)-[2-(3-fluorophenyl)ethyl]amino]-N-(1-cyclopropylsulfonylpiperidin-4-yl)-2-pyridazin-4-ylacetamide
CID 168791135
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-2-(4-chlorophenyl)-N-cyclopentylacetamide
CID 86810132
2-[(2-chloroacetyl)-propylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688308
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
2-[benzyl-(2-chloroacetyl)amino]-2-(4-fluorophenyl)-N-(4-methylcyclohexyl)acetamide
CID 86809954
2-[(2-chloroacetyl)-(2-phenylethyl)amino]-N-cyclohexyl-2-thiophen-2-ylacetamide
CID 4642658
2-[(2-chloroacetyl)-[2-(4-chlorophenyl)ethyl]amino]-N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 86810073
(2S)-2-[(2-chloroacetyl)-[2-(4-methylphenyl)ethyl]amino]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)acetamide
CID 92917116
(2S)-2-[(2-chloroacetyl)-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-cycloheptyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 98364235

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 166816137) is 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)C(c1cncnc1)N(CCc1cc(F)cc(F)c1)C(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is ZYVPDEPUAKSKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N4O2/c23-10-19(32)31(6-3-14-7-16(24)9-17(25)8-14)20(15-11-28-13-29-12-15)21(33)30-18-1-4-22(26,27)5-2-18/h7-9,11-13,18,20H,1-6,10H2,(H,30,33).
What are the key properties of 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 486.90 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-[2-(3,5-difluorophenyl)ethyl]amino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 166816137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).