(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid

C₂₂H₂₃F₃N₂O₄ — CID 142386527

About (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid

(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid (PubChem CID 142386527) has the molecular formula C₂₂H₂₃F₃N₂O₄ and a molecular weight of 436.43 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
• PubChem CID: 142386527
• Molecular Formula: C₂₂H₂₃F₃N₂O₄
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.16
• IUPAC Name: (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
• SMILES: C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1
• InChI: InChI=1S/C22H23F3N2O4/c1-12(20(29)30)18(28)14-5-4-13-6-7-21(31-17(13)9-14)10-15(11-21)27-19-16(22(23,24)25)3-2-8-26-19/h2-5,8-9,12,15,18,28H,6-7,10-11H2,1H3,(H,26,27)(H,29,30)/t12-,15?,18+,21?/m0/s1
• InChIKey: ZEBSWOJDJFDGEK-MGJPWAENSA-N
• XLogP: 4.19
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid (CID 142386527) is (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid is C[C@H](C(=O)O)[C@@H](O)c1ccc2c(c1)OC1(CC2)CC(Nc2ncccc2C(F)(F)F)C1.

What is the InChIKey of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

The InChIKey is ZEBSWOJDJFDGEK-MGJPWAENSA-N. The full InChI is InChI=1S/C22H23F3N2O4/c1-12(20(29)30)18(28)14-5-4-13-6-7-21(31-17(13)9-14)10-15(11-21)27-19-16(22(23,24)25)3-2-8-26-19/h2-5,8-9,12,15,18,28H,6-7,10-11H2,1H3,(H,26,27)(H,29,30)/t12-,15?,18+,21?/m0/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid?

(2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid has a molecular weight of 436.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid is sourced from PubChem (CID 142386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142386527 — identifiers, structure, computed properties (public domain)

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