9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

C29H34F4N2O3 — CID 150377693

About 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one

9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150377693) has the molecular formula C29H34F4N2O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 150377693
• Molecular Formula: C29H34F4N2O3
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.25
• IUPAC Name: 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: COC(C(=O)N1CCC2(CC1)CC(=O)NCC2c1ccc(F)cc1)(c1ccc(C(C)(C)C)cc1)C(F)(F)F
• InChI: InChI=1S/C29H34F4N2O3/c1-26(2,3)20-7-9-21(10-8-20)28(38-4,29(31,32)33)25(37)35-15-13-27(14-16-35)17-24(36)34-18-23(27)19-5-11-22(30)12-6-19/h5-12,23H,13-18H2,1-4H3,(H,34,36)
• InChIKey: GZAZUQBNLJKWGZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one (CID 150377693) is 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is COC(C(=O)N1CCC2(CC1)CC(=O)NCC2c1ccc(F)cc1)(c1ccc(C(C)(C)C)cc1)C(F)(F)F.

What is the InChIKey of 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is GZAZUQBNLJKWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N2O3/c1-26(2,3)20-7-9-21(10-8-20)28(38-4,29(31,32)33)25(37)35-15-13-27(14-16-35)17-24(36)34-18-23(27)19-5-11-22(30)12-6-19/h5-12,23H,13-18H2,1-4H3,(H,34,36).

What are the key properties of 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one?

9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 534.59 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4-tert-butylphenyl)-3,3,3-trifluoro-2-methoxypropanoyl]-5-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150377693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).