[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate

C16H11BrClF3N2O3 — CID 4238281

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Br)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11BrClF3N2O3/c17-11-3-1-9(2-4-11)5-14(25)26-8-13(24)23-15-12(18)6-10(7-22-15)16(19,20)21/h1-4,6-7H,5,8H2,(H,22,23,24)
InChIKeyQIIYOZCZFQSFIY-UHFFFAOYSA-N
MW451.63 g/mol
LogP4.24
Rot. Bonds5

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 4238281) has the molecular formula C16H11BrClF3N2O3 and a molecular weight of 451.63 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID4238281
Molecular FormulaC16H11BrClF3N2O3
Molecular Weight451.63 g/mol
Exact Mass449.96
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Br)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11BrClF3N2O3/c17-11-3-1-9(2-4-11)5-14(25)26-8-13(24)23-15-12(18)6-10(7-22-15)16(19,20)21/h1-4,6-7H,5,8H2,(H,22,23,24)
InChIKeyQIIYOZCZFQSFIY-UHFFFAOYSA-N
XLogP4.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 4238281) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate is O=C(COC(=O)Cc1ccc(Br)cc1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is QIIYOZCZFQSFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N2O3/c17-11-3-1-9(2-4-11)5-14(25)26-8-13(24)23-15-12(18)6-10(7-22-15)16(19,20)21/h1-4,6-7H,5,8H2,(H,22,23,24).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 451.63 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 4238281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).