2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid

C₃₀H₂₃F₃N₆O₄ — CID 25025572

About 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid

2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 25025572) has the molecular formula C₃₀H₂₃F₃N₆O₄ and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
• PubChem CID: 25025572
• Molecular Formula: C₃₀H₂₃F₃N₆O₄
• Molecular Weight: 588.55 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
• SMILES: Cn1nnc([C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(C(=O)O)c3cc(/C=C/c4cccc(C(F)(F)F)c4)ccc3n2)n1
• InChI: InChI=1S/C30H23F3N6O4/c1-39-37-27(36-38-39)25(15-19-7-10-21(40)11-8-19)35-28(41)26-16-23(29(42)43)22-14-18(9-12-24(22)34-26)6-5-17-3-2-4-20(13-17)30(31,32)33/h2-14,16,25,40H,15H2,1H3,(H,35,41)(H,42,43)/b6-5+/t25-/m1/s1
• InChIKey: KGMANYRPSFPEOW-GJCNFQEQSA-N
• XLogP: 5.07
• TPSA: 143.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (CID 25025572) is 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is Cn1nnc([C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(C(=O)O)c3cc(/C=C/c4cccc(C(F)(F)F)c4)ccc3n2)n1.

What is the InChIKey of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?

The InChIKey is KGMANYRPSFPEOW-GJCNFQEQSA-N. The full InChI is InChI=1S/C30H23F3N6O4/c1-39-37-27(36-38-39)25(15-19-7-10-21(40)11-8-19)35-28(41)26-16-23(29(42)43)22-14-18(9-12-24(22)34-26)6-5-17-3-2-4-20(13-17)30(31,32)33/h2-14,16,25,40H,15H2,1H3,(H,35,41)(H,42,43)/b6-5+/t25-/m1/s1.

What are the key properties of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?

2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 588.55 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-2-(4-hydroxyphenyl)-1-(2-methyltetrazol-5-yl)ethyl]carbamoyl]-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 25025572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 25025572 — identifiers, structure, computed properties (public domain)

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