(2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride

C21H22ClF3N2O3S — CID 88854581

About (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride

(2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride (PubChem CID 88854581) has the molecular formula C21H22ClF3N2O3S and a molecular weight of 474.93 g/mol. Its IUPAC name is (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride.

Molecular Properties

• Compound Name: (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride
• PubChem CID: 88854581
• Molecular Formula: C21H22ClF3N2O3S
• Molecular Weight: 474.93 g/mol
• Exact Mass: 474.10
• IUPAC Name: (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C)c1)C(=O)Cl
• InChI: InChI=1S/C21H22ClF3N2O3S/c1-3-5-17-20(19(22)29,30-14-10-13(2)31-12-14)7-4-9-27(17)18(28)15-11-26-8-6-16(15)21(23,24)25/h6,8,10-12,17H,3-5,7,9H2,1-2H3/t17-,20+/m1/s1
• InChIKey: XFHJHSFVPORBCR-XLIONFOSSA-N
• XLogP: 5.46
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.93
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride?

The IUPAC name of (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride (CID 88854581) is (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride.

What is the SMILES notation for (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride?

The canonical SMILES for (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C)c1)C(=O)Cl.

What is the InChIKey of (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride?

The InChIKey is XFHJHSFVPORBCR-XLIONFOSSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3S/c1-3-5-17-20(19(22)29,30-14-10-13(2)31-12-14)7-4-9-27(17)18(28)15-11-26-8-6-16(15)21(23,24)25/h6,8,10-12,17H,3-5,7,9H2,1-2H3/t17-,20+/m1/s1.

What are the key properties of (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride?

(2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride has a molecular weight of 474.93 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride is sourced from PubChem (CID 88854581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).