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

C28H26F6N4O5S — CID 44528146

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

N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528146) has the molecular formula C28H26F6N4O5S and a molecular weight of 644.59 g/mol. Its IUPAC name is N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44528146
• Molecular Formula: C28H26F6N4O5S
• Molecular Weight: 644.59 g/mol
• Exact Mass: 644.15
• IUPAC Name: N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1CN(Cc2ccc(C#N)cc2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H24N4OS.2C2HF3O2/c1-18-16-27(17-20-6-4-19(15-25)5-7-20)12-13-28(18)22-10-8-21(9-11-22)26-24(29)23-3-2-14-30-23;2*3-2(4,5)1(6)7/h2-11,14,18H,12-13,16-17H2,1H3,(H,26,29);2*(H,6,7)
• InChIKey: DUPQOWAUCQZILA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 133.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528146) is N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC1CN(Cc2ccc(C#N)cc2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DUPQOWAUCQZILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS.2C2HF3O2/c1-18-16-27(17-20-6-4-19(15-25)5-7-20)12-13-28(18)22-10-8-21(9-11-22)26-24(29)23-3-2-14-30-23;2*3-2(4,5)1(6)7/h2-11,14,18H,12-13,16-17H2,1H3,(H,26,29);2*(H,6,7).

What are the key properties of N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.59 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4-cyanophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).