(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H12F6N2O3 — CID 120951143

About (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951143) has the molecular formula C14H12F6N2O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 120951143
• Molecular Formula: C14H12F6N2O3
• Molecular Weight: 370.25 g/mol
• Exact Mass: 370.08
• IUPAC Name: (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
• InChI: InChI=1S/C14H12F6N2O3/c1-6-7(2-3-10(21-6)14(18,19)20)11(23)22-4-8(12(24)25)9(5-22)13(15,16)17/h2-3,8-9H,4-5H2,1H3,(H,24,25)/t8-,9-/m1/s1
• InChIKey: UZNMYZLHVGTGGE-RKDXNWHRSA-N
• XLogP: 2.74
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.25
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951143) is (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(C(F)(F)F)ccc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.

What is the InChIKey of (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

The InChIKey is UZNMYZLHVGTGGE-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H12F6N2O3/c1-6-7(2-3-10(21-6)14(18,19)20)11(23)22-4-8(12(24)25)9(5-22)13(15,16)17/h2-3,8-9H,4-5H2,1H3,(H,24,25)/t8-,9-/m1/s1.

What are the key properties of (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?

(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.25 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).