2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid

C18H16F3N3O5 — CID 67460536

IUPAC2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(C3C=CCC3)c(C(F)(F)F)nc21
InChIInChI=1S/C18H16F3N3O5/c1-24-15-10(13(27)12(17(24)29)16(28)22-7-11(25)26)6-9(8-4-2-3-5-8)14(23-15)18(19,20)21/h2,4,6,8,27H,3,5,7H2,1H3,(H,22,28)(H,25,26)
InChIKeyIISJPVHFDIXOHF-UHFFFAOYSA-N
MW411.34 g/mol
LogP1.91
Rot. Bonds4

About 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid

2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid (PubChem CID 67460536) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
PubChem CID67460536
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC Name2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(C3C=CCC3)c(C(F)(F)F)nc21
InChIInChI=1S/C18H16F3N3O5/c1-24-15-10(13(27)12(17(24)29)16(28)22-7-11(25)26)6-9(8-4-2-3-5-8)14(23-15)18(19,20)21/h2,4,6,8,27H,3,5,7H2,1H3,(H,22,28)(H,25,26)
InChIKeyIISJPVHFDIXOHF-UHFFFAOYSA-N
XLogP1.91
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid (CID 67460536) is 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc(C3C=CCC3)c(C(F)(F)F)nc21.
What is the InChIKey of 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
The InChIKey is IISJPVHFDIXOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c1-24-15-10(13(27)12(17(24)29)16(28)22-7-11(25)26)6-9(8-4-2-3-5-8)14(23-15)18(19,20)21/h2,4,6,8,27H,3,5,7H2,1H3,(H,22,28)(H,25,26).
What are the key properties of 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid?
2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid has a molecular weight of 411.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-cyclopent-2-en-1-yl-4-hydroxy-1-methyl-2-oxo-7-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67460536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).