ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate

C24H17F3N2O4 — CID 121271549

IUPACethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cccc(C(N)=O)n2)c1
InChIInChI=1S/C24H17F3N2O4/c1-2-33-23(32)16-9-7-14(18(12-16)20-4-3-5-21(29-20)22(28)31)6-8-15-10-11-17(30)13-19(15)24(25,26)27/h3-5,7,9-13,30H,2H2,1H3,(H2,28,31)
InChIKeyDZYUURBZQHMSNG-UHFFFAOYSA-N
MW454.40 g/mol
LogP4.15
Rot. Bonds4

About ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate

ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate (PubChem CID 121271549) has the molecular formula C24H17F3N2O4 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
PubChem CID121271549
Molecular FormulaC24H17F3N2O4
Molecular Weight454.40 g/mol
Exact Mass454.11
IUPAC Nameethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cccc(C(N)=O)n2)c1
InChIInChI=1S/C24H17F3N2O4/c1-2-33-23(32)16-9-7-14(18(12-16)20-4-3-5-21(29-20)22(28)31)6-8-15-10-11-17(30)13-19(15)24(25,26)27/h3-5,7,9-13,30H,2H2,1H3,(H2,28,31)
InChIKeyDZYUURBZQHMSNG-UHFFFAOYSA-N
XLogP4.15
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate (CID 121271549) is ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc(O)cc2C(F)(F)F)c(-c2cccc(C(N)=O)n2)c1.
What is the InChIKey of ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
The InChIKey is DZYUURBZQHMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4/c1-2-33-23(32)16-9-7-14(18(12-16)20-4-3-5-21(29-20)22(28)31)6-8-15-10-11-17(30)13-19(15)24(25,26)27/h3-5,7,9-13,30H,2H2,1H3,(H2,28,31).
What are the key properties of ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate?
ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate has a molecular weight of 454.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-carbamoyl-2-pyridinyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 121271549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).