1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea

C26H21F3N4O4 — CID 134350067

About 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 134350067) has the molecular formula C26H21F3N4O4 and a molecular weight of 510.47 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 134350067
• Molecular Formula: C26H21F3N4O4
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: O=C1CCc2c(Oc3ccc(O)c(C4C5CC54NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc2N1
• InChI: InChI=1S/C26H21F3N4O4/c27-26(28,29)13-2-1-3-14(10-13)31-24(36)33-25-12-18(25)22(25)17-11-15(4-6-19(17)34)37-20-8-9-30-23-16(20)5-7-21(35)32-23/h1-4,6,8-11,18,22,34H,5,7,12H2,(H,30,32,35)(H2,31,33,36)
• InChIKey: KMVZIKMRNPXLBY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 112.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 134350067) is 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C1CCc2c(Oc3ccc(O)c(C4C5CC54NC(=O)Nc4cccc(C(F)(F)F)c4)c3)ccnc2N1.

What is the InChIKey of 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KMVZIKMRNPXLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O4/c27-26(28,29)13-2-1-3-14(10-13)31-24(36)33-25-12-18(25)22(25)17-11-15(4-6-19(17)34)37-20-8-9-30-23-16(20)5-7-21(35)32-23/h1-4,6,8-11,18,22,34H,5,7,12H2,(H,30,32,35)(H2,31,33,36).

What are the key properties of 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 510.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-hydroxy-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-bicyclo[1.1.0]butanyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134350067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).