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

C27H26F7N3O5S — CID 44528259

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

N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528259) has the molecular formula C27H26F7N3O5S and a molecular weight of 637.57 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44528259
• Molecular Formula: C27H26F7N3O5S
• Molecular Weight: 637.57 g/mol
• Exact Mass: 637.15
• IUPAC Name: N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC1CN(Cc2cccc(F)c2)CCN1c1ccc(NC(=O)c2cccs2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24FN3OS.2C2HF3O2/c1-17-15-26(16-18-4-2-5-19(24)14-18)11-12-27(17)21-9-7-20(8-10-21)25-23(28)22-6-3-13-29-22;2*3-2(4,5)1(6)7/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,25,28);2*(H,6,7)
• InChIKey: OIAPYPXBFJLWSA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 44528259) is N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC1CN(Cc2cccc(F)c2)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-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OIAPYPXBFJLWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS.2C2HF3O2/c1-17-15-26(16-18-4-2-5-19(24)14-18)11-12-27(17)21-9-7-20(8-10-21)25-23(28)22-6-3-13-29-22;2*3-2(4,5)1(6)7/h2-10,13-14,17H,11-12,15-16H2,1H3,(H,25,28);2*(H,6,7).

What are the key properties of N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 637.57 g/mol, XLogP of 6.12, 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]-2-methylpiperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).