1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea

C28H26ClF4N7O3 — CID 127045721

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 127045721) has the molecular formula C28H26ClF4N7O3 and a molecular weight of 620.01 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 127045721
• Molecular Formula: C28H26ClF4N7O3
• Molecular Weight: 620.01 g/mol
• Exact Mass: 619.17
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc(-c3nncn3CCCN3CCOCC3)c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H26ClF4N7O3/c29-22-4-2-18(14-21(22)28(31,32)33)36-27(41)37-19-3-5-25(23(30)15-19)43-20-6-7-34-24(16-20)26-38-35-17-40(26)9-1-8-39-10-12-42-13-11-39/h2-7,14-17H,1,8-13H2,(H2,36,37,41)
• InChIKey: XNSIGSSBLGAWFV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.01
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea (CID 127045721) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc(-c3nncn3CCCN3CCOCC3)c2)c(F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is XNSIGSSBLGAWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF4N7O3/c29-22-4-2-18(14-21(22)28(31,32)33)36-27(41)37-19-3-5-25(23(30)15-19)43-20-6-7-34-24(16-20)26-38-35-17-40(26)9-1-8-39-10-12-42-13-11-39/h2-7,14-17H,1,8-13H2,(H2,36,37,41).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 620.01 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-[4-(3-morpholin-4-ylpropyl)-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 127045721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).