N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H24F7N3O5S — CID 44528239

IUPACN-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(N2CCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN3OS.2C2HF3O2/c23-18-4-1-3-17(15-18)16-25-10-12-26(13-11-25)20-8-6-19(7-9-20)24-22(27)21-5-2-14-28-21;2*3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2,(H,24,27);2*(H,6,7)
InChIKeyKBSBFPBKVVVGFK-UHFFFAOYSA-N
MW623.55 g/mol
LogP5.73
Rot. Bonds5

About N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528239) has the molecular formula C26H24F7N3O5S and a molecular weight of 623.55 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528239
Molecular FormulaC26H24F7N3O5S
Molecular Weight623.55 g/mol
Exact Mass623.13
IUPAC NameN-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(N2CCN(Cc3cccc(F)c3)CC2)cc1)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN3OS.2C2HF3O2/c23-18-4-1-3-17(15-18)16-25-10-12-26(13-11-25)20-8-6-19(7-9-20)24-22(27)21-5-2-14-28-21;2*3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2,(H,24,27);2*(H,6,7)
InChIKeyKBSBFPBKVVVGFK-UHFFFAOYSA-N
XLogP5.73
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.55
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528239) is N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(N2CCN(Cc3cccc(F)c3)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-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KBSBFPBKVVVGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3OS.2C2HF3O2/c23-18-4-1-3-17(15-18)16-25-10-12-26(13-11-25)20-8-6-19(7-9-20)24-22(27)21-5-2-14-28-21;2*3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2,(H,24,27);2*(H,6,7).
What are the key properties of N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 623.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).