1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

C24H19F3N4O3 — CID 22106219

IUPAC1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(-c2c(NC(=O)Nc3ccccc3C(F)(F)F)c(=O)n(C)c3ncccc23)c1
InChIInChI=1S/C24H19F3N4O3/c1-31-21-16(9-6-12-28-21)19(14-7-5-8-15(13-14)34-2)20(22(31)32)30-23(33)29-18-11-4-3-10-17(18)24(25,26)27/h3-13H,1-2H3,(H2,29,30,33)
InChIKeyJXVOYQKAEPQPBN-UHFFFAOYSA-N
MW468.44 g/mol
LogP5.27
Rot. Bonds4

About 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 22106219) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID22106219
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOc1cccc(-c2c(NC(=O)Nc3ccccc3C(F)(F)F)c(=O)n(C)c3ncccc23)c1
InChIInChI=1S/C24H19F3N4O3/c1-31-21-16(9-6-12-28-21)19(14-7-5-8-15(13-14)34-2)20(22(31)32)30-23(33)29-18-11-4-3-10-17(18)24(25,26)27/h3-13H,1-2H3,(H2,29,30,33)
InChIKeyJXVOYQKAEPQPBN-UHFFFAOYSA-N
XLogP5.27
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea (CID 22106219) is 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is COc1cccc(-c2c(NC(=O)Nc3ccccc3C(F)(F)F)c(=O)n(C)c3ncccc23)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is JXVOYQKAEPQPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-31-21-16(9-6-12-28-21)19(14-7-5-8-15(13-14)34-2)20(22(31)32)30-23(33)29-18-11-4-3-10-17(18)24(25,26)27/h3-13H,1-2H3,(H2,29,30,33).
What are the key properties of 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 468.44 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)-1-methyl-2-oxo-1,8-naphthyridin-3-yl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22106219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).