ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate

C17H20F3N3O4S2 — CID 2813580

IUPACethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
InChIInChI=1S/C17H20F3N3O4S2/c1-3-27-16(24)11-6-8-23(9-7-11)29(25,26)15-5-4-13(28-15)12-10-14(17(18,19)20)22(2)21-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQRNSZRMHPJKIST-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.13
Rot. Bonds5

About ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate

ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 2813580) has the molecular formula C17H20F3N3O4S2 and a molecular weight of 451.49 g/mol. Its IUPAC name is ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate
PubChem CID2813580
Molecular FormulaC17H20F3N3O4S2
Molecular Weight451.49 g/mol
Exact Mass451.08
IUPAC Nameethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
InChIInChI=1S/C17H20F3N3O4S2/c1-3-27-16(24)11-6-8-23(9-7-11)29(25,26)15-5-4-13(28-15)12-10-14(17(18,19)20)22(2)21-12/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQRNSZRMHPJKIST-UHFFFAOYSA-N
XLogP3.13
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate (CID 2813580) is ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.
What is the InChIKey of ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is QRNSZRMHPJKIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4S2/c1-3-27-16(24)11-6-8-23(9-7-11)29(25,26)15-5-4-13(28-15)12-10-14(17(18,19)20)22(2)21-12/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2813580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).