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

C31H38F3N3O3S — CID 44527132

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

N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527132) has the molecular formula C31H38F3N3O3S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527132
• Molecular Formula: C31H38F3N3O3S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.26
• IUPAC Name: N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)s2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N3OS.C2HF3O2/c1-29(2,3)23-10-6-21(7-11-23)20-32-18-16-24(17-19-32)30-28(33)27-15-14-26(34-27)22-8-12-25(13-9-22)31(4)5;3-2(4,5)1(6)7/h6-15,24H,16-20H2,1-5H3,(H,30,33);(H,6,7)
• InChIKey: CGXHFTAGXDYXMK-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527132) is N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)s2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is CGXHFTAGXDYXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3OS.C2HF3O2/c1-29(2,3)23-10-6-21(7-11-23)20-32-18-16-24(17-19-32)30-28(33)27-15-14-26(34-27)22-8-12-25(13-9-22)31(4)5;3-2(4,5)1(6)7/h6-15,24H,16-20H2,1-5H3,(H,30,33);(H,6,7).

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

N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.72 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-5-[4-(dimethylamino)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).