methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate

C17H19ClF3NO4 — CID 146493235

IUPACmethyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate
SMILESCOC(=O)C(O)(C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C17H19ClF3NO4/c1-26-15(24)16(25,12-3-2-4-12)22(14(23)9-18)10-11-5-7-13(8-6-11)17(19,20)21/h5-8,12,25H,2-4,9-10H2,1H3
InChIKeyQJAPRKIEDNCYBC-UHFFFAOYSA-N
MW393.79 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate

methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate (PubChem CID 146493235) has the molecular formula C17H19ClF3NO4 and a molecular weight of 393.79 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate
PubChem CID146493235
Molecular FormulaC17H19ClF3NO4
Molecular Weight393.79 g/mol
Exact Mass393.10
IUPAC Namemethyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate
SMILESCOC(=O)C(O)(C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C17H19ClF3NO4/c1-26-15(24)16(25,12-3-2-4-12)22(14(23)9-18)10-11-5-7-13(8-6-11)17(19,20)21/h5-8,12,25H,2-4,9-10H2,1H3
InChIKeyQJAPRKIEDNCYBC-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate?
The IUPAC name of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate (CID 146493235) is methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate is COC(=O)C(O)(C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.
What is the InChIKey of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate?
The InChIKey is QJAPRKIEDNCYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3NO4/c1-26-15(24)16(25,12-3-2-4-12)22(14(23)9-18)10-11-5-7-13(8-6-11)17(19,20)21/h5-8,12,25H,2-4,9-10H2,1H3.
What are the key properties of methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate?
methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate has a molecular weight of 393.79 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutyl-2-hydroxyacetate is sourced from PubChem (CID 146493235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).