3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium

C16H17ClF3N3O3P+ — CID 87325956

About 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium

3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium (PubChem CID 87325956) has the molecular formula C16H17ClF3N3O3P+ and a molecular weight of 422.75 g/mol. Its IUPAC name is 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium
• PubChem CID: 87325956
• Molecular Formula: C16H17ClF3N3O3P+
• Molecular Weight: 422.75 g/mol
• Exact Mass: 422.06
• IUPAC Name: 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium
• SMILES: CCC(CC)(O[P+](=O)O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
• InChI: InChI=1S/C16H16ClF3N3O3P/c1-3-15(4-2,26-27(24)25)10-5-7-11(8-6-10)22-14-21-9-12(13(17)23-14)16(18,19)20/h5-9H,3-4H2,1-2H3,(H-,21,22,23,24,25)/p+1
• InChIKey: QXSYHMOKGBKRRY-UHFFFAOYSA-O
• XLogP: 5.57
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium?

The IUPAC name of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium (CID 87325956) is 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium.

What is the SMILES notation for 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium?

The canonical SMILES for 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium is CCC(CC)(O[P+](=O)O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.

What is the InChIKey of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium?

The InChIKey is QXSYHMOKGBKRRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClF3N3O3P/c1-3-15(4-2,26-27(24)25)10-5-7-11(8-6-10)22-14-21-9-12(13(17)23-14)16(18,19)20/h5-9H,3-4H2,1-2H3,(H-,21,22,23,24,25)/p+1.

What are the key properties of 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium?

3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium has a molecular weight of 422.75 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 87325956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).