(5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

C26H27F5N2O3 — CID 150487821

About (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one

(5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 150487821) has the molecular formula C26H27F5N2O3 and a molecular weight of 510.50 g/mol. Its IUPAC name is (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

• Compound Name: (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• PubChem CID: 150487821
• Molecular Formula: C26H27F5N2O3
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.19
• IUPAC Name: (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one
• SMILES: CO[C@@](C(=O)N1CCC2(CC1)CC(=O)NC[C@@H]2c1ccccc1C(F)F)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H27F5N2O3/c1-36-25(26(29,30)31,17-7-3-2-4-8-17)23(35)33-13-11-24(12-14-33)15-21(34)32-16-20(24)18-9-5-6-10-19(18)22(27)28/h2-10,20,22H,11-16H2,1H3,(H,32,34)/t20-,25-/m1/s1
• InChIKey: HVDVVDIDHPOYJV-CJFMBICVSA-N
• XLogP: 4.94
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The IUPAC name of (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one (CID 150487821) is (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one.

What is the SMILES notation for (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The canonical SMILES for (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is CO[C@@](C(=O)N1CCC2(CC1)CC(=O)NC[C@@H]2c1ccccc1C(F)F)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

The InChIKey is HVDVVDIDHPOYJV-CJFMBICVSA-N. The full InChI is InChI=1S/C26H27F5N2O3/c1-36-25(26(29,30)31,17-7-3-2-4-8-17)23(35)33-13-11-24(12-14-33)15-21(34)32-16-20(24)18-9-5-6-10-19(18)22(27)28/h2-10,20,22H,11-16H2,1H3,(H,32,34)/t20-,25-/m1/s1.

What are the key properties of (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one?

(5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 510.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-(difluoromethyl)phenyl]-9-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 150487821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).