methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate

C18H25F3N3O3S+ — CID 9427114

About methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate

methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate (PubChem CID 9427114) has the molecular formula C18H25F3N3O3S+ and a molecular weight of 420.48 g/mol. Its IUPAC name is methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate
• PubChem CID: 9427114
• Molecular Formula: C18H25F3N3O3S+
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.16
• IUPAC Name: methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate
• SMILES: COC(=O)[C@@H](CCSC)NC(=O)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
• InChI: InChI=1S/C18H24F3N3O3S/c1-27-17(26)14(7-10-28-2)23-16(25)12-5-8-24(9-6-12)15-4-3-13(11-22-15)18(19,20)21/h3-4,11-12,14H,5-10H2,1-2H3,(H,23,25)/p+1/t14-/m1/s1
• InChIKey: RUFBHKCALDBOQN-CQSZACIVSA-O
• XLogP: 2.15
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate?

The IUPAC name of methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate (CID 9427114) is methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate.

What is the SMILES notation for methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate?

The canonical SMILES for methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate is COC(=O)[C@@H](CCSC)NC(=O)C1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1.

What is the InChIKey of methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate?

The InChIKey is RUFBHKCALDBOQN-CQSZACIVSA-O. The full InChI is InChI=1S/C18H24F3N3O3S/c1-27-17(26)14(7-10-28-2)23-16(25)12-5-8-24(9-6-12)15-4-3-13(11-22-15)18(19,20)21/h3-4,11-12,14H,5-10H2,1-2H3,(H,23,25)/p+1/t14-/m1/s1.

What are the key properties of methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate?

methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate has a molecular weight of 420.48 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-methylsulfanyl-2-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 9427114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).