(5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

C17H16BrF3N2O2S — CID 71887921

IUPAC(5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESO=C(OCc1csc(Br)c1)C1CCCN(c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C17H16BrF3N2O2S/c18-14-7-11(10-26-14)9-25-16(24)12-3-2-6-23(8-12)15-13(17(19,20)21)4-1-5-22-15/h1,4-5,7,10,12H,2-3,6,8-9H2
InChIKeyZEBXXMSTWHADBE-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.88
Rot. Bonds4

About (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

(5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 71887921) has the molecular formula C17H16BrF3N2O2S and a molecular weight of 449.29 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
PubChem CID71887921
Molecular FormulaC17H16BrF3N2O2S
Molecular Weight449.29 g/mol
Exact Mass448.01
IUPAC Name(5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESO=C(OCc1csc(Br)c1)C1CCCN(c2ncccc2C(F)(F)F)C1
InChIInChI=1S/C17H16BrF3N2O2S/c18-14-7-11(10-26-14)9-25-16(24)12-3-2-6-23(8-12)15-13(17(19,20)21)4-1-5-22-15/h1,4-5,7,10,12H,2-3,6,8-9H2
InChIKeyZEBXXMSTWHADBE-UHFFFAOYSA-N
XLogP4.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (CID 71887921) is (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is O=C(OCc1csc(Br)c1)C1CCCN(c2ncccc2C(F)(F)F)C1.
What is the InChIKey of (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The InChIKey is ZEBXXMSTWHADBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N2O2S/c18-14-7-11(10-26-14)9-25-16(24)12-3-2-6-23(8-12)15-13(17(19,20)21)4-1-5-22-15/h1,4-5,7,10,12H,2-3,6,8-9H2.
What are the key properties of (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
(5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 449.29 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)methyl 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 71887921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).