N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C27H26F3N3O4S — CID 44526538

About N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526538) has the molecular formula C27H26F3N3O4S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526538
• Molecular Formula: C27H26F3N3O4S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.16
• IUPAC Name: N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(C#N)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H25N3O2S.C2HF3O2/c1-18-15-21(27-25(29)24-3-2-14-31-24)8-9-23(18)30-22-10-12-28(13-11-22)17-20-6-4-19(16-26)5-7-20;3-2(4,5)1(6)7/h2-9,14-15,22H,10-13,17H2,1H3,(H,27,29);(H,6,7)
• InChIKey: OKGQITGWWRHXJL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526538) is N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(C#N)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is OKGQITGWWRHXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S.C2HF3O2/c1-18-15-21(27-25(29)24-3-2-14-31-24)8-9-23(18)30-22-10-12-28(13-11-22)17-20-6-4-19(16-26)5-7-20;3-2(4,5)1(6)7/h2-9,14-15,22H,10-13,17H2,1H3,(H,27,29);(H,6,7).

What are the key properties of N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.58 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).