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

C₂₁H₁₄F₁₂N₂O₂ — CID 87158454

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

Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 87158454) has the molecular formula C₂₁H₁₄F₁₂N₂O₂ and a molecular weight of 554.33 g/mol. Its IUPAC name is methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 87158454
• Molecular Formula: C₂₁H₁₄F₁₂N₂O₂
• Molecular Weight: 554.33 g/mol
• Exact Mass: 554.09
• IUPAC Name: methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: COC(=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/C21H14F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27/h4-8H,2-3,9H2,1H3
• InChIKey: VACMMWDKWWCOJI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.33
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 87158454) is methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.

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

The canonical SMILES for Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=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 Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is VACMMWDKWWCOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F12N2O2/c1-37-16(36)13-8-34-15(7-14(13)20(28,29)30)35-3-2-17(9-35,21(31,32)33)10-4-11(18(22,23)24)6-12(5-10)19(25,26)27/h4-8H,2-3,9H2,1H3.

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

Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 554.33 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 6-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87158454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87158454 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.