ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C20H13Br2F3N2O2 — CID 162537229

IUPACethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1c(Br)cncc1Br
InChIInChI=1S/C20H13Br2F3N2O2/c1-2-29-19(28)14-7-12(11-4-3-5-13(6-11)20(23,24)25)8-27-18(14)17-15(21)9-26-10-16(17)22/h3-10H,2H2,1H3
InChIKeyMLIWNFSOPHDBOT-UHFFFAOYSA-N
MW530.14 g/mol
LogP6.53
Rot. Bonds4

About ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 162537229) has the molecular formula C20H13Br2F3N2O2 and a molecular weight of 530.14 g/mol. Its IUPAC name is ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID162537229
Molecular FormulaC20H13Br2F3N2O2
Molecular Weight530.14 g/mol
Exact Mass527.93
IUPAC Nameethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1c(Br)cncc1Br
InChIInChI=1S/C20H13Br2F3N2O2/c1-2-29-19(28)14-7-12(11-4-3-5-13(6-11)20(23,24)25)8-27-18(14)17-15(21)9-26-10-16(17)22/h3-10H,2H2,1H3
InChIKeyMLIWNFSOPHDBOT-UHFFFAOYSA-N
XLogP6.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.14
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 162537229) is ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1c(Br)cncc1Br.
What is the InChIKey of ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is MLIWNFSOPHDBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2F3N2O2/c1-2-29-19(28)14-7-12(11-4-3-5-13(6-11)20(23,24)25)8-27-18(14)17-15(21)9-26-10-16(17)22/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 530.14 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dibromo-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 162537229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).