5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H32F3N3O4S — CID 44527138

About 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527138) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527138
• Molecular Formula: C28H32F3N3O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.21
• IUPAC Name: 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccccc1CN1CCC(NC(=O)c2ccc(-c3ccc(N(C)C)cc3)s2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H31N3O2S.C2HF3O2/c1-28(2)22-10-8-19(9-11-22)24-12-13-25(32-24)26(30)27-21-14-16-29(17-15-21)18-20-6-4-5-7-23(20)31-3;3-2(4,5)1(6)7/h4-13,21H,14-18H2,1-3H3,(H,27,30);(H,6,7)
• InChIKey: ZRIMSMFBUVXLIK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527138) is 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccccc1CN1CCC(NC(=O)c2ccc(-c3ccc(N(C)C)cc3)s2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZRIMSMFBUVXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S.C2HF3O2/c1-28(2)22-10-8-19(9-11-22)24-12-13-25(32-24)26(30)27-21-14-16-29(17-15-21)18-20-6-4-5-7-23(20)31-3;3-2(4,5)1(6)7/h4-13,21H,14-18H2,1-3H3,(H,27,30);(H,6,7).

What are the key properties of 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.64 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylamino)phenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).