2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C21H18F3N3O6 — CID 118177187

IUPAC2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)C1=O
InChIInChI=1S/C21H18F3N3O6/c22-21(23,24)33-14-4-2-13(3-5-14)15-6-1-12(9-25-15)11-27-8-7-16(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,28H,7-8,10-11H2,(H,26,31)(H,29,30)
InChIKeyVSCBCCOTRJNSFC-UHFFFAOYSA-N
MW465.38 g/mol
LogP2.39
Rot. Bonds7

About 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118177187) has the molecular formula C21H18F3N3O6 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118177187
Molecular FormulaC21H18F3N3O6
Molecular Weight465.38 g/mol
Exact Mass465.11
IUPAC Name2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)C1=O
InChIInChI=1S/C21H18F3N3O6/c22-21(23,24)33-14-4-2-13(3-5-14)15-6-1-12(9-25-15)11-27-8-7-16(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,28H,7-8,10-11H2,(H,26,31)(H,29,30)
InChIKeyVSCBCCOTRJNSFC-UHFFFAOYSA-N
XLogP2.39
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118177187) is 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)C1=O.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is VSCBCCOTRJNSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O6/c22-21(23,24)33-14-4-2-13(3-5-14)15-6-1-12(9-25-15)11-27-8-7-16(28)18(20(27)32)19(31)26-10-17(29)30/h1-6,9,28H,7-8,10-11H2,(H,26,31)(H,29,30).
What are the key properties of 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 465.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).