3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one

C27H31F5N2O4 — CID 149458407

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

3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one (PubChem CID 149458407) has the molecular formula C27H31F5N2O4 and a molecular weight of 542.55 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one
• PubChem CID: 149458407
• Molecular Formula: C27H31F5N2O4
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one
• SMILES: COc1ccc(C(OC)(C(=O)N2CCC3(CCNCC3c3ccc(F)cc3OC)CC2)C(F)(F)F)cc1F
• InChI: InChI=1S/C27H31F5N2O4/c1-36-22-7-4-17(14-21(22)29)26(38-3,27(30,31)32)24(35)34-12-9-25(10-13-34)8-11-33-16-20(25)19-6-5-18(28)15-23(19)37-2/h4-7,14-15,20,33H,8-13,16H2,1-3H3
• InChIKey: YZAKADKJGKYBOB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one (CID 149458407) is 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one.

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

The canonical SMILES for 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one is COc1ccc(C(OC)(C(=O)N2CCC3(CCNCC3c3ccc(F)cc3OC)CC2)C(F)(F)F)cc1F.

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

The InChIKey is YZAKADKJGKYBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F5N2O4/c1-36-22-7-4-17(14-21(22)29)26(38-3,27(30,31)32)24(35)34-12-9-25(10-13-34)8-11-33-16-20(25)19-6-5-18(28)15-23(19)37-2/h4-7,14-15,20,33H,8-13,16H2,1-3H3.

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

3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one has a molecular weight of 542.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(3-fluoro-4-methoxyphenyl)-1-[11-(4-fluoro-2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 149458407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).