6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C₂₀H₁₂F₁₂N₂O₂ — CID 87158550

About 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87158550) has the molecular formula C₂₀H₁₂F₁₂N₂O₂ and a molecular weight of 540.30 g/mol. Its IUPAC name is 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 87158550
• Molecular Formula: C₂₀H₁₂F₁₂N₂O₂
• Molecular Weight: 540.30 g/mol
• Exact Mass: 540.07
• IUPAC Name: 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: O=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F
• InChI: InChI=1S/C20H12F12N2O2/c21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h3-7H,1-2,8H2,(H,35,36)
• InChIKey: GGYGBBIAQJDOLH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.30
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87158550) is 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C(F)(F)F.

What is the InChIKey of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is GGYGBBIAQJDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F12N2O2/c21-17(22,23)10-3-9(4-11(5-10)18(24,25)26)16(20(30,31)32)1-2-34(8-16)14-6-13(19(27,28)29)12(7-33-14)15(35)36/h3-7H,1-2,8H2,(H,35,36).

What are the key properties of 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 540.30 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87158550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87158550 — identifiers, structure, computed properties (public domain)

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