(2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one

C29H31F3N2O2 — CID 151944608

About (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one

(2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 151944608) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
• PubChem CID: 151944608
• Molecular Formula: C29H31F3N2O2
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.23
• IUPAC Name: (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one
• SMILES: CO[C@](C(=O)N1CCC2(CCNC[C@H]2c2ccccc2)CC1)(c1cccc2ccccc12)C(F)(F)F
• InChI: InChI=1S/C29H31F3N2O2/c1-36-28(29(30,31)32,24-13-7-11-21-8-5-6-12-23(21)24)26(35)34-18-15-27(16-19-34)14-17-33-20-25(27)22-9-3-2-4-10-22/h2-13,25,33H,14-20H2,1H3/t25-,28-/m0/s1
• InChIKey: TVJUNJSDAURAGT-LSYYVWMOSA-N
• XLogP: 5.63
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one (CID 151944608) is (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one.

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

The canonical SMILES for (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is CO[C@](C(=O)N1CCC2(CCNC[C@H]2c2ccccc2)CC1)(c1cccc2ccccc12)C(F)(F)F.

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

The InChIKey is TVJUNJSDAURAGT-LSYYVWMOSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-36-28(29(30,31)32,24-13-7-11-21-8-5-6-12-23(21)24)26(35)34-18-15-27(16-19-34)14-17-33-20-25(27)22-9-3-2-4-10-22/h2-13,25,33H,14-20H2,1H3/t25-,28-/m0/s1.

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

(2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 496.57 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3,3-trifluoro-2-methoxy-2-naphthalen-1-yl-1-[(11R)-11-phenyl-3,9-diazaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 151944608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).