N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C29H28F3N3O4S — CID 44527587

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

N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527587) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527587
• Molecular Formula: C29H28F3N3O4S
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.18
• IUPAC Name: N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1cccc(CN2CCN(Cc3cccc(O)c3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H27N3O2S.C2HF3O2/c31-24-9-4-6-21(16-24)19-30-13-11-29(12-14-30)18-20-5-3-8-23(15-20)28-27(32)26-17-22-7-1-2-10-25(22)33-26;3-2(4,5)1(6)7/h1-10,15-17,31H,11-14,18-19H2,(H,28,32);(H,6,7)
• InChIKey: JPJRTCODCBJFKV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527587) is N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCN(Cc3cccc(O)c3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JPJRTCODCBJFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S.C2HF3O2/c31-24-9-4-6-21(16-24)19-30-13-11-29(12-14-30)18-20-5-3-8-23(15-20)28-27(32)26-17-22-7-1-2-10-25(22)33-26;3-2(4,5)1(6)7/h1-10,15-17,31H,11-14,18-19H2,(H,28,32);(H,6,7).

What are the key properties of N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).