1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

C₂₃H₁₉F₅N₄O₂ — CID 162654687

About 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide

1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide (PubChem CID 162654687) has the molecular formula C₂₃H₁₉F₅N₄O₂ and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
• PubChem CID: 162654687
• Molecular Formula: C₂₃H₁₉F₅N₄O₂
• Molecular Weight: 478.42 g/mol
• Exact Mass: 478.14
• IUPAC Name: 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide
• SMILES: O=C(NCCO)c1cccc2c1CCN2c1nccc(C(F)c2cc(F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C23H19F5N4O2/c24-15-11-13(10-14(12-15)23(26,27)28)20(25)18-4-6-30-22(31-18)32-8-5-16-17(2-1-3-19(16)32)21(34)29-7-9-33/h1-4,6,10-12,20,33H,5,7-9H2,(H,29,34)
• InChIKey: JHSALYXRWZRQIF-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?

The IUPAC name of 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide (CID 162654687) is 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide.

What is the SMILES notation for 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?

The canonical SMILES for 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide is O=C(NCCO)c1cccc2c1CCN2c1nccc(C(F)c2cc(F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?

The InChIKey is JHSALYXRWZRQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N4O2/c24-15-11-13(10-14(12-15)23(26,27)28)20(25)18-4-6-30-22(31-18)32-8-5-16-17(2-1-3-19(16)32)21(34)29-7-9-33/h1-4,6,10-12,20,33H,5,7-9H2,(H,29,34).

What are the key properties of 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide?

1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide has a molecular weight of 478.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[fluoro-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]-N-(2-hydroxyethyl)-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 162654687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162654687 — identifiers, structure, computed properties (public domain)

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