3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea

C23H24F7N3O2 — CID 42701252

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 42701252) has the molecular formula C23H24F7N3O2 and a molecular weight of 507.45 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
• PubChem CID: 42701252
• Molecular Formula: C23H24F7N3O2
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
• SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1ccc(F)cc1
• InChI: InChI=1S/C23H24F7N3O2/c24-19-4-2-16(3-5-19)15-33(7-1-6-32-8-10-35-11-9-32)21(34)31-20-13-17(22(25,26)27)12-18(14-20)23(28,29)30/h2-5,12-14H,1,6-11,15H2,(H,31,34)
• InChIKey: QDLOXWHZWATDPY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea (CID 42701252) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CCCN1CCOCC1)Cc1ccc(F)cc1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?

The InChIKey is QDLOXWHZWATDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F7N3O2/c24-19-4-2-16(3-5-19)15-33(7-1-6-32-8-10-35-11-9-32)21(34)31-20-13-17(22(25,26)27)12-18(14-20)23(28,29)30/h2-5,12-14H,1,6-11,15H2,(H,31,34).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea?

3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 507.45 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 42701252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).