2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid

C20H16F3N3O6 — CID 54751436

IUPAC2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCOc1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H16F3N3O6/c1-32-13-7-6-12-16(29)15(18(30)24-8-14(27)28)19(31)26(17(12)25-13)9-10-2-4-11(5-3-10)20(21,22)23/h2-7,29H,8-9H2,1H3,(H,24,30)(H,27,28)
InChIKeyAZZOWRTVQQWOOG-UHFFFAOYSA-N
MW451.36 g/mol
LogP1.99
Rot. Bonds6

About 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 54751436) has the molecular formula C20H16F3N3O6 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID54751436
Molecular FormulaC20H16F3N3O6
Molecular Weight451.36 g/mol
Exact Mass451.10
IUPAC Name2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCOc1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H16F3N3O6/c1-32-13-7-6-12-16(29)15(18(30)24-8-14(27)28)19(31)26(17(12)25-13)9-10-2-4-11(5-3-10)20(21,22)23/h2-7,29H,8-9H2,1H3,(H,24,30)(H,27,28)
InChIKeyAZZOWRTVQQWOOG-UHFFFAOYSA-N
XLogP1.99
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid (CID 54751436) is 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid is COc1ccc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is AZZOWRTVQQWOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O6/c1-32-13-7-6-12-16(29)15(18(30)24-8-14(27)28)19(31)26(17(12)25-13)9-10-2-4-11(5-3-10)20(21,22)23/h2-7,29H,8-9H2,1H3,(H,24,30)(H,27,28).
What are the key properties of 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 451.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-7-methoxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).