ZUDCQDFRFUEYBK-UHFFFAOYSA-N

C₂₉H₂₆Cl₂F₃N₃O₂S — CID 126616793

About ZUDCQDFRFUEYBK-UHFFFAOYSA-N

ZUDCQDFRFUEYBK-UHFFFAOYSA-N (PubChem CID 126616793) has the molecular formula C₂₉H₂₆Cl₂F₃N₃O₂S and a molecular weight of 608.51 g/mol. Its IUPAC name is 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole.

Molecular Properties

• Compound Name: ZUDCQDFRFUEYBK-UHFFFAOYSA-N
• PubChem CID: 126616793
• Molecular Formula: C₂₉H₂₆Cl₂F₃N₃O₂S
• Molecular Weight: 608.51 g/mol
• Exact Mass: 607.11
• IUPAC Name: 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole
• SMILES: O=S(=O)(N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F
• InChI: InChI=1S/C29H26Cl2F3N3O2S/c30-22-6-1-18(2-7-22)27(19-3-8-23(31)9-4-19)21-5-12-26-25(17-21)28(35-37(26)24-10-11-24)20-13-15-36(16-14-20)40(38,39)29(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2
• InChIKey: ZUDCQDFRFUEYBK-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ZUDCQDFRFUEYBK-UHFFFAOYSA-N?

The IUPAC name of ZUDCQDFRFUEYBK-UHFFFAOYSA-N (CID 126616793) is 5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]indazole.

What is the SMILES notation for ZUDCQDFRFUEYBK-UHFFFAOYSA-N?

The canonical SMILES for ZUDCQDFRFUEYBK-UHFFFAOYSA-N is O=S(=O)(N1CCC(c2nn(C3CC3)c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1)C(F)(F)F.

What is the InChIKey of ZUDCQDFRFUEYBK-UHFFFAOYSA-N?

The InChIKey is ZUDCQDFRFUEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O2S/c30-22-6-1-18(2-7-22)27(19-3-8-23(31)9-4-19)21-5-12-26-25(17-21)28(35-37(26)24-10-11-24)20-13-15-36(16-14-20)40(38,39)29(32,33)34/h1-9,12,17,20,24,27H,10-11,13-16H2.

What are the key properties of ZUDCQDFRFUEYBK-UHFFFAOYSA-N?

ZUDCQDFRFUEYBK-UHFFFAOYSA-N has a molecular weight of 608.51 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ZUDCQDFRFUEYBK-UHFFFAOYSA-N is sourced from PubChem (CID 126616793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126616793 — identifiers, structure, computed properties (public domain)

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