5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

C21H29F6N7O3 — CID 154826407

About 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one

5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826407) has the molecular formula C21H29F6N7O3 and a molecular weight of 541.50 g/mol. Its IUPAC name is 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826407
• Molecular Formula: C21H29F6N7O3
• Molecular Weight: 541.50 g/mol
• Exact Mass: 541.22
• IUPAC Name: 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one
• SMILES: C[C@@H](COCCC(=O)N1CCCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C21H29F6N7O3/c1-13(31-15-11-30-32-18(36)17(15)21(25,26)27)12-37-8-3-16(35)33-4-2-5-34(7-6-33)19-28-9-14(10-29-19)20(22,23)24/h9-10,13,15,17,30-31H,2-8,11-12H2,1H3,(H,32,36)/t13-,15?,17?/m0/s1
• InChIKey: PRFNIDIZABKULE-KTAKPFMOSA-N
• XLogP: 1.10
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.50
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one (CID 154826407) is 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is C[C@@H](COCCC(=O)N1CCCN(c2ncc(C(F)(F)F)cn2)CC1)NC1CNNC(=O)C1C(F)(F)F.

What is the InChIKey of 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is PRFNIDIZABKULE-KTAKPFMOSA-N. The full InChI is InChI=1S/C21H29F6N7O3/c1-13(31-15-11-30-32-18(36)17(15)21(25,26)27)12-37-8-3-16(35)33-4-2-5-34(7-6-33)19-28-9-14(10-29-19)20(22,23)24/h9-10,13,15,17,30-31H,2-8,11-12H2,1H3,(H,32,36)/t13-,15?,17?/m0/s1.

What are the key properties of 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one?

5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 541.50 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]propoxy]propan-2-yl]amino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).