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

C22H19ClF5N5O3 — CID 162533677

IUPAC2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESN#Cc1cc(OC(F)(F)F)ccc1N(C(=O)CCl)C(C(=O)NC1CCC(F)(F)CC1)c1cncnc1
InChIInChI=1S/C22H19ClF5N5O3/c23-8-18(34)33(17-2-1-16(7-13(17)9-29)36-22(26,27)28)19(14-10-30-12-31-11-14)20(35)32-15-3-5-21(24,25)6-4-15/h1-2,7,10-12,15,19H,3-6,8H2,(H,32,35)
InChIKeyVMGQOZFYMLAXNK-UHFFFAOYSA-N
MW531.87 g/mol
LogP4.25
Rot. Bonds7

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

2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533677) has the molecular formula C22H19ClF5N5O3 and a molecular weight of 531.87 g/mol. Its IUPAC name is 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533677
Molecular FormulaC22H19ClF5N5O3
Molecular Weight531.87 g/mol
Exact Mass531.11
IUPAC Name2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
SMILESN#Cc1cc(OC(F)(F)F)ccc1N(C(=O)CCl)C(C(=O)NC1CCC(F)(F)CC1)c1cncnc1
InChIInChI=1S/C22H19ClF5N5O3/c23-8-18(34)33(17-2-1-16(7-13(17)9-29)36-22(26,27)28)19(14-10-30-12-31-11-14)20(35)32-15-3-5-21(24,25)6-4-15/h1-2,7,10-12,15,19H,3-6,8H2,(H,32,35)
InChIKeyVMGQOZFYMLAXNK-UHFFFAOYSA-N
XLogP4.25
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.87
LogP ≤ 54.25
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)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533677) is 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is N#Cc1cc(OC(F)(F)F)ccc1N(C(=O)CCl)C(C(=O)NC1CCC(F)(F)CC1)c1cncnc1.
What is the InChIKey of 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is VMGQOZFYMLAXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N5O3/c23-8-18(34)33(17-2-1-16(7-13(17)9-29)36-22(26,27)28)19(14-10-30-12-31-11-14)20(35)32-15-3-5-21(24,25)6-4-15/h1-2,7,10-12,15,19H,3-6,8H2,(H,32,35).
What are the key properties of 2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 531.87 g/mol, XLogP of 4.25, 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)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).