4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H23F6N5O4 — CID 175099892

About 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175099892) has the molecular formula C23H23F6N5O4 and a molecular weight of 547.46 g/mol. Its IUPAC name is 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175099892
• Molecular Formula: C23H23F6N5O4
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.17
• IUPAC Name: 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: O=C1[C@@H](COc2cn[nH]c(=O)c2C(F)(F)F)CC[C@H]1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C23H23F6N5O4/c24-22(25,26)15-3-4-17(30-10-15)33-5-7-34(8-6-33)18(35)9-13-1-2-14(20(13)36)12-38-16-11-31-32-21(37)19(16)23(27,28)29/h3-4,10-11,13-14H,1-2,5-9,12H2,(H,32,37)/t13-,14+/m0/s1
• InChIKey: SSMCIWPGLCKJMA-UONOGXRCSA-N
• XLogP: 2.92
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175099892) is 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C1[C@@H](COc2cn[nH]c(=O)c2C(F)(F)F)CC[C@H]1CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is SSMCIWPGLCKJMA-UONOGXRCSA-N. The full InChI is InChI=1S/C23H23F6N5O4/c24-22(25,26)15-3-4-17(30-10-15)33-5-7-34(8-6-33)18(35)9-13-1-2-14(20(13)36)12-38-16-11-31-32-21(37)19(16)23(27,28)29/h3-4,10-11,13-14H,1-2,5-9,12H2,(H,32,37)/t13-,14+/m0/s1.

What are the key properties of 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 547.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175099892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).