2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H14ClF4N3O3 — CID 169249231

IUPAC2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C23H14ClF4N3O3/c1-10-6-11(25)2-3-18(10)34-19-8-13(23(26,27)28)14(24)7-12(19)16-9-17(32)20-15(31-16)4-5-30-21(20)22(29)33/h2-9H,1H3,(H2,29,33)(H,31,32)
InChIKeyVELDOLRPOHHODJ-UHFFFAOYSA-N
MW491.83 g/mol
LogP5.60
Rot. Bonds4

About 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 169249231) has the molecular formula C23H14ClF4N3O3 and a molecular weight of 491.83 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID169249231
Molecular FormulaC23H14ClF4N3O3
Molecular Weight491.83 g/mol
Exact Mass491.07
IUPAC Name2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1
InChIInChI=1S/C23H14ClF4N3O3/c1-10-6-11(25)2-3-18(10)34-19-8-13(23(26,27)28)14(24)7-12(19)16-9-17(32)20-15(31-16)4-5-30-21(20)22(29)33/h2-9H,1H3,(H2,29,33)(H,31,32)
InChIKeyVELDOLRPOHHODJ-UHFFFAOYSA-N
XLogP5.60
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 169249231) is 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1-c1cc(=O)c2c(C(N)=O)nccc2[nH]1.
What is the InChIKey of 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is VELDOLRPOHHODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N3O3/c1-10-6-11(25)2-3-18(10)34-19-8-13(23(26,27)28)14(24)7-12(19)16-9-17(32)20-15(31-16)4-5-30-21(20)22(29)33/h2-9H,1H3,(H2,29,33)(H,31,32).
What are the key properties of 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 491.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)phenyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 169249231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).