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

C22H19ClF5N5O3 — CID 162533678

IUPAC(2R)-2-[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@@H](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)/t19-/m1/s1
InChIKeyVMGQOZFYMLAXNK-LJQANCHMSA-N
MW531.87 g/mol
LogP4.25
Rot. Bonds7

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

(2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533678) has the molecular formula C22H19ClF5N5O3 and a molecular weight of 531.87 g/mol. Its IUPAC name is (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

Compound Name(2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
PubChem CID162533678
Molecular FormulaC22H19ClF5N5O3
Molecular Weight531.87 g/mol
Exact Mass531.11
IUPAC Name(2R)-2-[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@@H](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)/t19-/m1/s1
InChIKeyVMGQOZFYMLAXNK-LJQANCHMSA-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 (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The IUPAC name of (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533678) is (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.
What is the SMILES notation for (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The canonical SMILES for (2R)-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@@H](C(=O)NC1CCC(F)(F)CC1)c1cncnc1.
What is the InChIKey of (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
The InChIKey is VMGQOZFYMLAXNK-LJQANCHMSA-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)/t19-/m1/s1.
What are the key properties of (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?
(2R)-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 (2R)-2-[N-(2-chloroacetyl)-2-cyano-4-(trifluoromethoxy)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).