1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one

C22H24F6N6O3 — CID 175528509

About 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one

1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one (PubChem CID 175528509) has the molecular formula C22H24F6N6O3 and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
• PubChem CID: 175528509
• Molecular Formula: C22H24F6N6O3
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one
• SMILES: O=C1CN(c2ncc(C(F)(F)F)cn2)CCN1CCOC[C@@H]1CCCN1c1c[nH]c(=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H24F6N6O3/c23-21(24,25)14-9-30-20(31-10-14)33-5-4-32(18(35)12-33)6-7-37-13-15-2-1-3-34(15)16-8-17(22(26,27)28)19(36)29-11-16/h8-11,15H,1-7,12-13H2,(H,29,36)/t15-/m0/s1
• InChIKey: LDCXKDZCTIEDGK-HNNXBMFYSA-N
• XLogP: 2.54
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?

The IUPAC name of 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one (CID 175528509) is 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one.

What is the SMILES notation for 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?

The canonical SMILES for 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one is O=C1CN(c2ncc(C(F)(F)F)cn2)CCN1CCOC[C@@H]1CCCN1c1c[nH]c(=O)c(C(F)(F)F)c1.

What is the InChIKey of 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?

The InChIKey is LDCXKDZCTIEDGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F6N6O3/c23-21(24,25)14-9-30-20(31-10-14)33-5-4-32(18(35)12-33)6-7-37-13-15-2-1-3-34(15)16-8-17(22(26,27)28)19(36)29-11-16/h8-11,15H,1-7,12-13H2,(H,29,36)/t15-/m0/s1.

What are the key properties of 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one?

1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one has a molecular weight of 534.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrolidin-2-yl]methoxy]ethyl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 175528509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).