methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate

C17H16F3N3O3S — CID 35187075

IUPACmethyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1
InChIInChI=1S/C17H16F3N3O3S/c1-26-16(25)13-4-3-12(27-13)15(24)23-8-6-22(7-9-23)14-5-2-11(10-21-14)17(18,19)20/h2-5,10H,6-9H2,1H3
InChIKeyGXNNNFSREOFHPN-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.91
Rot. Bonds3

About methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate

methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate (PubChem CID 35187075) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate
PubChem CID35187075
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Namemethyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1
InChIInChI=1S/C17H16F3N3O3S/c1-26-16(25)13-4-3-12(27-13)15(24)23-8-6-22(7-9-23)14-5-2-11(10-21-14)17(18,19)20/h2-5,10H,6-9H2,1H3
InChIKeyGXNNNFSREOFHPN-UHFFFAOYSA-N
XLogP2.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate (CID 35187075) is methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)s1.
What is the InChIKey of methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
The InChIKey is GXNNNFSREOFHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-26-16(25)13-4-3-12(27-13)15(24)23-8-6-22(7-9-23)14-5-2-11(10-21-14)17(18,19)20/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate?
methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 35187075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).