2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

C24H33F3N4O — CID 46234223

About 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46234223) has the molecular formula C24H33F3N4O and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 46234223
• Molecular Formula: C24H33F3N4O
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.26
• IUPAC Name: 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1
• InChI: InChI=1S/C24H33F3N4O/c1-17-3-2-12-30(17)19-6-13-29(16-19)18-4-5-21(20(15-18)24(25,26)27)31-14-9-23(22(31)32)7-10-28-11-8-23/h4-5,15,17,19,28H,2-3,6-14,16H2,1H3/t17-,19-/m0/s1
• InChIKey: ZLTAGZKWUJRWLE-HKUYNNGSSA-N
• XLogP: 3.87
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46234223) is 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is ZLTAGZKWUJRWLE-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H33F3N4O/c1-17-3-2-12-30(17)19-6-13-29(16-19)18-4-5-21(20(15-18)24(25,26)27)31-14-9-23(22(31)32)7-10-28-11-8-23/h4-5,15,17,19,28H,2-3,6-14,16H2,1H3/t17-,19-/m0/s1.

What are the key properties of 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one?

2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 450.55 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46234223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).