(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

C34H39F3N2O4 — CID 69440109

About (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid

(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 69440109) has the molecular formula C34H39F3N2O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 69440109
• Molecular Formula: C34H39F3N2O4
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.29
• IUPAC Name: (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCc4ccccc4)CC3)CC2)c1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H38N2O2.C2HF3O2/c1-25-9-8-13-29(26(25)2)31(35)34-21-17-32(18-22-34)15-19-33(20-16-32)23-28-12-6-7-14-30(28)36-24-27-10-4-3-5-11-27;3-2(4,5)1(6)7/h3-14H,15-24H2,1-2H3;(H,6,7)
• InChIKey: HSKLAZHSYIGFTR-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 69440109) is (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2CCC3(CCN(Cc4ccccc4OCc4ccccc4)CC3)CC2)c1C.O=C(O)C(F)(F)F.

What is the InChIKey of (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is HSKLAZHSYIGFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O2.C2HF3O2/c1-25-9-8-13-29(26(25)2)31(35)34-21-17-32(18-22-34)15-19-33(20-16-32)23-28-12-6-7-14-30(28)36-24-27-10-4-3-5-11-27;3-2(4,5)1(6)7/h3-14H,15-24H2,1-2H3;(H,6,7).

What are the key properties of (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid?

(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 596.69 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69440109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).