(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate

C21H16ClF3N2O2 — CID 71628229

IUPAC(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCN(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C21H16ClF3N2O2/c1-27(2)19-12-15(21(23,24)25)11-18(26-19)13-3-5-14(6-4-13)20(28)29-17-9-7-16(22)8-10-17/h3-12H,1-2H3
InChIKeyMBXSWNAUWKTQHB-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.71
Rot. Bonds4

About (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate

(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 71628229) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID71628229
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCN(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C21H16ClF3N2O2/c1-27(2)19-12-15(21(23,24)25)11-18(26-19)13-3-5-14(6-4-13)20(28)29-17-9-7-16(22)8-10-17/h3-12H,1-2H3
InChIKeyMBXSWNAUWKTQHB-UHFFFAOYSA-N
XLogP5.71
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate (CID 71628229) is (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate is CN(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is MBXSWNAUWKTQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-27(2)19-12-15(21(23,24)25)11-18(26-19)13-3-5-14(6-4-13)20(28)29-17-9-7-16(22)8-10-17/h3-12H,1-2H3.
What are the key properties of (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
(4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 420.82 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 71628229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).