(2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

C25H28BrF3N2O2 — CID 150604395

About (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one

(2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (PubChem CID 150604395) has the molecular formula C25H28BrF3N2O2 and a molecular weight of 525.41 g/mol. Its IUPAC name is (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
• PubChem CID: 150604395
• Molecular Formula: C25H28BrF3N2O2
• Molecular Weight: 525.41 g/mol
• Exact Mass: 524.13
• IUPAC Name: (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
• SMILES: CO[C@@](C(=O)N1CCC2(CCNCC2c2ccccc2Br)CC1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C25H28BrF3N2O2/c1-33-24(25(27,28)29,18-7-3-2-4-8-18)22(32)31-15-12-23(13-16-31)11-14-30-17-20(23)19-9-5-6-10-21(19)26/h2-10,20,30H,11-17H2,1H3/t20?,24-/m1/s1
• InChIKey: ISOFWJSPVFHGMY-PIFIWZBESA-N
• XLogP: 5.24
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one (CID 150604395) is (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one.

What is the SMILES notation for (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one?

The canonical SMILES for (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is CO[C@@](C(=O)N1CCC2(CCNCC2c2ccccc2Br)CC1)(c1ccccc1)C(F)(F)F.

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

The InChIKey is ISOFWJSPVFHGMY-PIFIWZBESA-N. The full InChI is InChI=1S/C25H28BrF3N2O2/c1-33-24(25(27,28)29,18-7-3-2-4-8-18)22(32)31-15-12-23(13-16-31)11-14-30-17-20(23)19-9-5-6-10-21(19)26/h2-10,20,30H,11-17H2,1H3/t20?,24-/m1/s1.

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

(2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one has a molecular weight of 525.41 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[11-(2-bromophenyl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one is sourced from PubChem (CID 150604395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).