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

C27H33F3N2O4 — CID 147195593

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

3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 147195593) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
• PubChem CID: 147195593
• Molecular Formula: C27H33F3N2O4
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
• SMILES: COc1ccc(C(OC)(C(=O)N2CCC3(CCNCC3c3ccccc3OC)CC2)C(F)(F)F)cc1
• InChI: InChI=1S/C27H33F3N2O4/c1-34-20-10-8-19(9-11-20)26(36-3,27(28,29)30)24(33)32-16-13-25(14-17-32)12-15-31-18-22(25)21-6-4-5-7-23(21)35-2/h4-11,22,31H,12-18H2,1-3H3
• InChIKey: CCHLTXCRZXQABL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (CID 147195593) is 3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-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-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one?

The canonical SMILES for 3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is COc1ccc(C(OC)(C(=O)N2CCC3(CCNCC3c3ccccc3OC)CC2)C(F)(F)F)cc1.

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

The InChIKey is CCHLTXCRZXQABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-34-20-10-8-19(9-11-20)26(36-3,27(28,29)30)24(33)32-16-13-25(14-17-32)12-15-31-18-22(25)21-6-4-5-7-23(21)35-2/h4-11,22,31H,12-18H2,1-3H3.

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

3,3,3-trifluoro-2-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 506.57 g/mol, XLogP of 4.49, 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-methoxy-2-(4-methoxyphenyl)-1-[11-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 147195593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).