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

C12H16Cl2F3N3OS — CID 120811316

IUPAC5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C12H15ClF3N3OS.ClH/c13-10-2-1-8(21-10)11(20)18-7-9(12(14,15)16)19-5-3-17-4-6-19;/h1-2,9,17H,3-7H2,(H,18,20);1H
InChIKeyIRLDPPZQJHNVJC-UHFFFAOYSA-N
MW378.25 g/mol
LogP2.39
Rot. Bonds4

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

5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride (PubChem CID 120811316) has the molecular formula C12H16Cl2F3N3OS and a molecular weight of 378.25 g/mol. Its IUPAC name is 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
PubChem CID120811316
Molecular FormulaC12H16Cl2F3N3OS
Molecular Weight378.25 g/mol
Exact Mass377.03
IUPAC Name5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C12H15ClF3N3OS.ClH/c13-10-2-1-8(21-10)11(20)18-7-9(12(14,15)16)19-5-3-17-4-6-19;/h1-2,9,17H,3-7H2,(H,18,20);1H
InChIKeyIRLDPPZQJHNVJC-UHFFFAOYSA-N
XLogP2.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride (CID 120811316) is 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride is Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is IRLDPPZQJHNVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3OS.ClH/c13-10-2-1-8(21-10)11(20)18-7-9(12(14,15)16)19-5-3-17-4-6-19;/h1-2,9,17H,3-7H2,(H,18,20);1H.
What are the key properties of 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride?
5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 378.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 120811316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).