1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C18H24F3N5O3 — CID 55746506

About 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55746506) has the molecular formula C18H24F3N5O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• PubChem CID: 55746506
• Molecular Formula: C18H24F3N5O3
• Molecular Weight: 415.42 g/mol
• Exact Mass: 415.18
• IUPAC Name: 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• SMILES: CC(C)Oc1ccc(CNC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)cn1
• InChI: InChI=1S/C18H24F3N5O3/c1-12(2)29-14-5-4-13(10-24-14)11-25-16(27)23-7-6-17(28,18(19,20)21)15-22-8-9-26(15)3/h4-5,8-10,12,28H,6-7,11H2,1-3H3,(H2,23,25,27)
• InChIKey: MSBLAWIBMJAMLT-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.42
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The IUPAC name of 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55746506) is 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

What is the SMILES notation for 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The canonical SMILES for 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is CC(C)Oc1ccc(CNC(=O)NCCC(O)(c2nccn2C)C(F)(F)F)cn1.

What is the InChIKey of 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The InChIKey is MSBLAWIBMJAMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3/c1-12(2)29-14-5-4-13(10-24-14)11-25-16(27)23-7-6-17(28,18(19,20)21)15-22-8-9-26(15)3/h4-5,8-10,12,28H,6-7,11H2,1-3H3,(H2,23,25,27).

What are the key properties of 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 415.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55746506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).