3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one

C26H30F4N2O3 — CID 152945188

About 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one

3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 152945188) has the molecular formula C26H30F4N2O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
• PubChem CID: 152945188
• Molecular Formula: C26H30F4N2O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
• SMILES: COc1ccccc1C1CNCCC12CCN(C(=O)C(OC)(c1ccc(F)cc1)C(F)(F)F)CC2
• InChI: InChI=1S/C26H30F4N2O3/c1-34-22-6-4-3-5-20(22)21-17-31-14-11-24(21)12-15-32(16-13-24)23(33)25(35-2,26(28,29)30)18-7-9-19(27)10-8-18/h3-10,21,31H,11-17H2,1-2H3
• InChIKey: UNPLZCXEKJAFLE-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?

The IUPAC name of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (CID 152945188) is 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.

What is the SMILES notation for 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is COc1ccccc1C1CNCCC12CCN(C(=O)C(OC)(c1ccc(F)cc1)C(F)(F)F)CC2.

What is the InChIKey of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?

The InChIKey is UNPLZCXEKJAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O3/c1-34-22-6-4-3-5-20(22)21-17-31-14-11-24(21)12-15-32(16-13-24)23(33)25(35-2,26(28,29)30)18-7-9-19(27)10-8-18/h3-10,21,31H,11-17H2,1-2H3.

What are the key properties of 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?

3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 494.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(4-fluorophenyl)-2-methoxy-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 152945188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).