NJSZDYRANKTYPO-SANMLTNESA-O

C₃₂H₂₄F₉N₃O₄ — CID 156510811

About NJSZDYRANKTYPO-SANMLTNESA-O

NJSZDYRANKTYPO-SANMLTNESA-O (PubChem CID 156510811) has the molecular formula C₃₂H₂₄F₉N₃O₄ and a molecular weight of 685.54 g/mol. Its IUPAC name is 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: NJSZDYRANKTYPO-SANMLTNESA-O
• PubChem CID: 156510811
• Molecular Formula: C₃₂H₂₄F₉N₃O₄
• Molecular Weight: 685.54 g/mol
• Exact Mass: 685.16
• IUPAC Name: 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
• SMILES: [H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)cnc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H24F9N3O4/c1-15-5-16(29(46)47)3-4-23(15)19-9-24(28(48-2)44-13-19)25-14-43-27(32(39,40)41)10-17(25)8-22(42)12-26(45)18-6-20(30(33,34)35)11-21(7-18)31(36,37)38/h3-7,9-11,13-14,26,42,45H,8,12H2,1-2H3,(H,46,47)/b42-22+/t26-/m0/s1
• InChIKey: NJSZDYRANKTYPO-FUKFMGBISA-N
• XLogP: 8.57
• TPSA: 116.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.54
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of NJSZDYRANKTYPO-SANMLTNESA-O?

The IUPAC name of NJSZDYRANKTYPO-SANMLTNESA-O (CID 156510811) is 4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

What is the SMILES notation for NJSZDYRANKTYPO-SANMLTNESA-O?

The canonical SMILES for NJSZDYRANKTYPO-SANMLTNESA-O is [H]/N=C(\Cc1cc(C(F)(F)F)ncc1-c1cc(-c2ccc(C(=O)O)cc2C)cnc1OC)C[C@H](O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of NJSZDYRANKTYPO-SANMLTNESA-O?

The InChIKey is NJSZDYRANKTYPO-FUKFMGBISA-N. The full InChI is InChI=1S/C32H24F9N3O4/c1-15-5-16(29(46)47)3-4-23(15)19-9-24(28(48-2)44-13-19)25-14-43-27(32(39,40)41)10-17(25)8-22(42)12-26(45)18-6-20(30(33,34)35)11-21(7-18)31(36,37)38/h3-7,9-11,13-14,26,42,45H,8,12H2,1-2H3,(H,46,47)/b42-22+/t26-/m0/s1.

What are the key properties of NJSZDYRANKTYPO-SANMLTNESA-O?

NJSZDYRANKTYPO-SANMLTNESA-O has a molecular weight of 685.54 g/mol, XLogP of 8.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for NJSZDYRANKTYPO-SANMLTNESA-O is sourced from PubChem (CID 156510811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156510811 — identifiers, structure, computed properties (public domain)

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