4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

C25H29ClF3N7O3 — CID 154826088

About 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one

4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (PubChem CID 154826088) has the molecular formula C25H29ClF3N7O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
• PubChem CID: 154826088
• Molecular Formula: C25H29ClF3N7O3
• Molecular Weight: 568.00 g/mol
• Exact Mass: 567.20
• IUPAC Name: 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one
• SMILES: O=C1NNCC(N2Cc3ccccc3[C@H]2COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl
• InChI: InChI=1S/C25H29ClF3N7O3/c26-22-19(13-32-33-23(22)38)36-14-16-3-1-2-4-18(16)20(36)15-39-10-5-21(37)34-6-8-35(9-7-34)24-30-11-17(12-31-24)25(27,28)29/h1-4,11-12,19-20,22,32H,5-10,13-15H2,(H,33,38)/t19?,20-,22?/m1/s1
• InChIKey: KGSBFVKAZJQNPP-SNCIUUNGSA-N
• XLogP: 1.72
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.00
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

The IUPAC name of 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one (CID 154826088) is 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one.

What is the SMILES notation for 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

The canonical SMILES for 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is O=C1NNCC(N2Cc3ccccc3[C@H]2COCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl.

What is the InChIKey of 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

The InChIKey is KGSBFVKAZJQNPP-SNCIUUNGSA-N. The full InChI is InChI=1S/C25H29ClF3N7O3/c26-22-19(13-32-33-23(22)38)36-14-16-3-1-2-4-18(16)20(36)15-39-10-5-21(37)34-6-8-35(9-7-34)24-30-11-17(12-31-24)25(27,28)29/h1-4,11-12,19-20,22,32H,5-10,13-15H2,(H,33,38)/t19?,20-,22?/m1/s1.

What are the key properties of 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one?

4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one has a molecular weight of 568.00 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[(1S)-1-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]methyl]-1,3-dihydroisoindol-2-yl]diazinan-3-one is sourced from PubChem (CID 154826088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).