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

C21H22ClF3N2O3S — CID 88854581

IUPAC(2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C)c1)C(=O)Cl
InChIInChI=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
InChIKeyXFHJHSFVPORBCR-XLIONFOSSA-N
MW474.93 g/mol
LogP5.46
Rot. Bonds6

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 CID88854581
Molecular FormulaC21H22ClF3N2O3S
Molecular Weight474.93 g/mol
Exact Mass474.10
IUPAC Name(2R,3S)-3-(5-methylthiophen-3-yl)oxy-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl chloride
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C)c1)C(=O)Cl
InChIInChI=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
InChIKeyXFHJHSFVPORBCR-XLIONFOSSA-N
XLogP5.46
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).