1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

C41H40F4N8O2 — CID 91573319

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (PubChem CID 91573319) has the molecular formula C41H40F4N8O2 and a molecular weight of 752.82 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
• PubChem CID: 91573319
• Molecular Formula: C41H40F4N8O2
• Molecular Weight: 752.82 g/mol
• Exact Mass: 752.32
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
• SMILES: O=C(NCCc1ccc2c(n1)NCCC2)Nc1ccc(-c2ccc(C3CNc4nc(CCNC(=O)Nc5cc(C(F)(F)F)ccc5F)ccc4C3)cc2)cc1
• InChI: InChI=1S/C41H40F4N8O2/c42-35-16-11-31(41(43,44)45)23-36(35)53-40(55)48-21-18-34-15-10-29-22-30(24-49-38(29)51-34)27-5-3-25(4-6-27)26-7-12-32(13-8-26)52-39(54)47-20-17-33-14-9-28-2-1-19-46-37(28)50-33/h3-16,23,30H,1-2,17-22,24H2,(H,46,50)(H,49,51)(H2,47,52,54)(H2,48,53,55)
• InChIKey: OXQZRMQQPZBSKZ-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 132.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.82
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (CID 91573319) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is O=C(NCCc1ccc2c(n1)NCCC2)Nc1ccc(-c2ccc(C3CNc4nc(CCNC(=O)Nc5cc(C(F)(F)F)ccc5F)ccc4C3)cc2)cc1.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

The InChIKey is OXQZRMQQPZBSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F4N8O2/c42-35-16-11-31(41(43,44)45)23-36(35)53-40(55)48-21-18-34-15-10-29-22-30(24-49-38(29)51-34)27-5-3-25(4-6-27)26-7-12-32(13-8-26)52-39(54)47-20-17-33-14-9-28-2-1-19-46-37(28)50-33/h3-16,23,30H,1-2,17-22,24H2,(H,46,50)(H,49,51)(H2,47,52,54)(H2,48,53,55).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea has a molecular weight of 752.82 g/mol, XLogP of 8.14, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[4-[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylcarbamoylamino]phenyl]phenyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is sourced from PubChem (CID 91573319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).