2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

C20H18F4N2O3 — CID 142785973

IUPAC2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCCc1c(C(=O)C2C(=O)CCCC2=O)c(CC(F)(F)F)nc2nc(C)c(F)cc12
InChIInChI=1S/C20H18F4N2O3/c1-3-10-11-7-12(21)9(2)25-19(11)26-13(8-20(22,23)24)16(10)18(29)17-14(27)5-4-6-15(17)28/h7,17H,3-6,8H2,1-2H3
InChIKeyUUXSDPXDUBNHAP-UHFFFAOYSA-N
MW410.37 g/mol
LogP3.87
Rot. Bonds4

About 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione

2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (PubChem CID 142785973) has the molecular formula C20H18F4N2O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
PubChem CID142785973
Molecular FormulaC20H18F4N2O3
Molecular Weight410.37 g/mol
Exact Mass410.13
IUPAC Name2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione
SMILESCCc1c(C(=O)C2C(=O)CCCC2=O)c(CC(F)(F)F)nc2nc(C)c(F)cc12
InChIInChI=1S/C20H18F4N2O3/c1-3-10-11-7-12(21)9(2)25-19(11)26-13(8-20(22,23)24)16(10)18(29)17-14(27)5-4-6-15(17)28/h7,17H,3-6,8H2,1-2H3
InChIKeyUUXSDPXDUBNHAP-UHFFFAOYSA-N
XLogP3.87
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione (CID 142785973) is 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is CCc1c(C(=O)C2C(=O)CCCC2=O)c(CC(F)(F)F)nc2nc(C)c(F)cc12.
What is the InChIKey of 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
The InChIKey is UUXSDPXDUBNHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O3/c1-3-10-11-7-12(21)9(2)25-19(11)26-13(8-20(22,23)24)16(10)18(29)17-14(27)5-4-6-15(17)28/h7,17H,3-6,8H2,1-2H3.
What are the key properties of 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione?
2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione has a molecular weight of 410.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-6-fluoro-7-methyl-2-(2,2,2-trifluoroethyl)-1,8-naphthyridine-3-carbonyl]cyclohexane-1,3-dione is sourced from PubChem (CID 142785973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).