2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one

C25H26BrF5N2O2 — CID 148740153

About 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one

2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one (PubChem CID 148740153) has the molecular formula C25H26BrF5N2O2 and a molecular weight of 561.39 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one.

Molecular Properties

• Compound Name: 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one
• PubChem CID: 148740153
• Molecular Formula: C25H26BrF5N2O2
• Molecular Weight: 561.39 g/mol
• Exact Mass: 560.11
• IUPAC Name: 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one
• SMILES: COC(C(=O)N1CCC2(CCNC[C@H]2c2ccc(F)cc2)CC1)(c1cc(F)cc(Br)c1)C(F)(F)F
• InChI: InChI=1S/C25H26BrF5N2O2/c1-35-24(25(29,30)31,17-12-18(26)14-20(28)13-17)22(34)33-10-7-23(8-11-33)6-9-32-15-21(23)16-2-4-19(27)5-3-16/h2-5,12-14,21,32H,6-11,15H2,1H3/t21-,24?/m0/s1
• InChIKey: OCRFGZXWDOACRQ-XEGCMXMBSA-N
• XLogP: 5.52
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.39
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one?

The IUPAC name of 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one (CID 148740153) is 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one.

What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one?

The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one is COC(C(=O)N1CCC2(CCNC[C@H]2c2ccc(F)cc2)CC1)(c1cc(F)cc(Br)c1)C(F)(F)F.

What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one?

The InChIKey is OCRFGZXWDOACRQ-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H26BrF5N2O2/c1-35-24(25(29,30)31,17-12-18(26)14-20(28)13-17)22(34)33-10-7-23(8-11-33)6-9-32-15-21(23)16-2-4-19(27)5-3-16/h2-5,12-14,21,32H,6-11,15H2,1H3/t21-,24?/m0/s1.

What are the key properties of 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one?

2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one has a molecular weight of 561.39 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-5-fluorophenyl)-3,3,3-trifluoro-1-[(11R)-11-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 148740153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).