6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid

C21H18F3N3O4 — CID 176734391

IUPAC6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nc(C(=O)O)ccc2C1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)15-5-1-13(2-6-15)3-8-18(28)25-11-19(29)27-10-9-16-14(12-27)4-7-17(26-16)20(30)31/h1-8H,9-12H2,(H,25,28)(H,30,31)/b8-3+
InChIKeyIQWUEXILCXSUES-FPYGCLRLSA-N
MW433.39 g/mol
LogP2.51
Rot. Bonds5

About 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid

6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid (PubChem CID 176734391) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
PubChem CID176734391
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nc(C(=O)O)ccc2C1
InChIInChI=1S/C21H18F3N3O4/c22-21(23,24)15-5-1-13(2-6-15)3-8-18(28)25-11-19(29)27-10-9-16-14(12-27)4-7-17(26-16)20(30)31/h1-8H,9-12H2,(H,25,28)(H,30,31)/b8-3+
InChIKeyIQWUEXILCXSUES-FPYGCLRLSA-N
XLogP2.51
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid (CID 176734391) is 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid is O=C(/C=C/c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCc2nc(C(=O)O)ccc2C1.
What is the InChIKey of 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid?
The InChIKey is IQWUEXILCXSUES-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c22-21(23,24)15-5-1-13(2-6-15)3-8-18(28)25-11-19(29)27-10-9-16-14(12-27)4-7-17(26-16)20(30)31/h1-8H,9-12H2,(H,25,28)(H,30,31)/b8-3+.
What are the key properties of 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid?
6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid has a molecular weight of 433.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 176734391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).