N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H25F6N3O5S — CID 44522085

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3OS.2C2HF3O2/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18;2*3-2(4,5)1(6)7/h1-11,16H,12-15,17H2,(H,23,26);2*(H,6,7)
InChIKeyJEOVSESPBDTONO-UHFFFAOYSA-N
MW605.56 g/mol
LogP5.59
Rot. Bonds5

About N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44522085) has the molecular formula C26H25F6N3O5S and a molecular weight of 605.56 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44522085
Molecular FormulaC26H25F6N3O5S
Molecular Weight605.56 g/mol
Exact Mass605.14
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3OS.2C2HF3O2/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18;2*3-2(4,5)1(6)7/h1-11,16H,12-15,17H2,(H,23,26);2*(H,6,7)
InChIKeyJEOVSESPBDTONO-UHFFFAOYSA-N
XLogP5.59
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44522085) is N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JEOVSESPBDTONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS.2C2HF3O2/c26-22(21-7-4-16-27-21)23-19-8-10-20(11-9-19)25-14-12-24(13-15-25)17-18-5-2-1-3-6-18;2*3-2(4,5)1(6)7/h1-11,16H,12-15,17H2,(H,23,26);2*(H,6,7).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44522085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).