3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide

C19H28ClF3N8O2 — CID 90212081

About 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide

3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide (PubChem CID 90212081) has the molecular formula C19H28ClF3N8O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide
• PubChem CID: 90212081
• Molecular Formula: C19H28ClF3N8O2
• Molecular Weight: 492.93 g/mol
• Exact Mass: 492.20
• IUPAC Name: 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide
• SMILES: CN1CC(Cl)CNC1C(C(=O)Nc1cnccc1N1CCN(CC(F)(F)F)CC1)C(N)N=O
• InChI: InChI=1S/C19H28ClF3N8O2/c1-29-10-12(20)8-26-17(29)15(16(24)28-33)18(32)27-13-9-25-3-2-14(13)31-6-4-30(5-7-31)11-19(21,22)23/h2-3,9,12,15-17,26H,4-8,10-11,24H2,1H3,(H,27,32)
• InChIKey: KMFQHPYUDKPLAS-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 119.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.93
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide?

The IUPAC name of 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide (CID 90212081) is 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide?

The canonical SMILES for 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide is CN1CC(Cl)CNC1C(C(=O)Nc1cnccc1N1CCN(CC(F)(F)F)CC1)C(N)N=O.

What is the InChIKey of 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide?

The InChIKey is KMFQHPYUDKPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClF3N8O2/c1-29-10-12(20)8-26-17(29)15(16(24)28-33)18(32)27-13-9-25-3-2-14(13)31-6-4-30(5-7-31)11-19(21,22)23/h2-3,9,12,15-17,26H,4-8,10-11,24H2,1H3,(H,27,32).

What are the key properties of 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide?

3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide has a molecular weight of 492.93 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(5-chloro-1-methyl-1,3-diazinan-2-yl)-3-nitroso-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 90212081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).