2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride

C12H15Cl3F3N3OS — CID 120811652

IUPAC2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14Cl2F3N3OS.ClH/c13-9-5-7(10(14)22-9)11(21)19-6-8(12(15,16)17)20-3-1-18-2-4-20;/h5,8,18H,1-4,6H2,(H,19,21);1H
InChIKeyNMARZLZTJAPZDO-UHFFFAOYSA-N
MW412.69 g/mol
LogP3.04
Rot. Bonds4

About 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride

2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride (PubChem CID 120811652) has the molecular formula C12H15Cl3F3N3OS and a molecular weight of 412.69 g/mol. Its IUPAC name is 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
PubChem CID120811652
Molecular FormulaC12H15Cl3F3N3OS
Molecular Weight412.69 g/mol
Exact Mass411.00
IUPAC Name2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(Cl)sc1Cl
InChIInChI=1S/C12H14Cl2F3N3OS.ClH/c13-9-5-7(10(14)22-9)11(21)19-6-8(12(15,16)17)20-3-1-18-2-4-20;/h5,8,18H,1-4,6H2,(H,19,21);1H
InChIKeyNMARZLZTJAPZDO-UHFFFAOYSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.69
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride?
The IUPAC name of 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride (CID 120811652) is 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride is Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(Cl)sc1Cl.
What is the InChIKey of 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride?
The InChIKey is NMARZLZTJAPZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2F3N3OS.ClH/c13-9-5-7(10(14)22-9)11(21)19-6-8(12(15,16)17)20-3-1-18-2-4-20;/h5,8,18H,1-4,6H2,(H,19,21);1H.
What are the key properties of 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride?
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride has a molecular weight of 412.69 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 120811652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).