2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C22H18ClF6N5O3 — CID 162533681

About 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533681) has the molecular formula C22H18ClF6N5O3 and a molecular weight of 549.86 g/mol. Its IUPAC name is 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
• PubChem CID: 162533681
• Molecular Formula: C22H18ClF6N5O3
• Molecular Weight: 549.86 g/mol
• Exact Mass: 549.10
• IUPAC Name: 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
• SMILES: N#Cc1cc(OC(F)(F)F)ccc1N(C(=O)C(F)Cl)C(C(=O)NC1CCC(F)(F)CC1)c1cncnc1
• InChI: InChI=1S/C22H18ClF6N5O3/c23-18(24)20(36)34(16-2-1-15(7-12(16)8-30)37-22(27,28)29)17(13-9-31-11-32-10-13)19(35)33-14-3-5-21(25,26)6-4-14/h1-2,7,9-11,14,17-18H,3-6H2,(H,33,35)
• InChIKey: JRVCBRPUQMVTGJ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 108.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.86
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The IUPAC name of 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533681) is 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The canonical SMILES for 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is N#Cc1cc(OC(F)(F)F)ccc1N(C(=O)C(F)Cl)C(C(=O)NC1CCC(F)(F)CC1)c1cncnc1.

What is the InChIKey of 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The InChIKey is JRVCBRPUQMVTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF6N5O3/c23-18(24)20(36)34(16-2-1-15(7-12(16)8-30)37-22(27,28)29)17(13-9-31-11-32-10-13)19(35)33-14-3-5-21(25,26)6-4-14/h1-2,7,9-11,14,17-18H,3-6H2,(H,33,35).

What are the key properties of 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 549.86 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-chloro-2-fluoroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).