[(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium

C29H29F3N4O4PS+ — CID 162568565

About [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium

[(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162568565) has the molecular formula C29H29F3N4O4PS+ and a molecular weight of 617.61 g/mol. Its IUPAC name is [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 162568565
• Molecular Formula: C29H29F3N4O4PS+
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.16
• IUPAC Name: [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium
• SMILES: CCc1cc2c(c(CC)c1O[P+](=O)O)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1
• InChI: InChI=1S/C29H28F3N4O4PS/c1-4-17-13-21-20(19(5-2)26(17)40-41(38)39)7-6-9-28(21,37)27-34-15-23(42-27)22-11-16(3)12-25(35-22)36-24-14-18(8-10-33-24)29(30,31)32/h8,10-15,37H,4-7,9H2,1-3H3,(H-,33,35,36,38,39)/p+1/t28-/m1/s1
• InChIKey: QWBFPIPNIDYXBY-MUUNZHRXSA-O
• XLogP: 7.40
• TPSA: 117.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium (CID 162568565) is [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium is CCc1cc2c(c(CC)c1O[P+](=O)O)CCC[C@]2(O)c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1.

What is the InChIKey of [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is QWBFPIPNIDYXBY-MUUNZHRXSA-O. The full InChI is InChI=1S/C29H28F3N4O4PS/c1-4-17-13-21-20(19(5-2)26(17)40-41(38)39)7-6-9-28(21,37)27-34-15-23(42-27)22-11-16(3)12-25(35-22)36-24-14-18(8-10-33-24)29(30,31)32/h8,10-15,37H,4-7,9H2,1-3H3,(H-,33,35,36,38,39)/p+1/t28-/m1/s1.

What are the key properties of [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium?

[(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 617.61 g/mol, XLogP of 7.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-1,3-diethyl-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalen-2-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162568565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).