N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C31H37F3N2O4S — CID 44527334

About N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527334) has the molecular formula C31H37F3N2O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527334
• Molecular Formula: C31H37F3N2O4S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(-c2csc(C(=O)NC3CCCCN(Cc4ccc(C(C)(C)C)cc4)C3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H36N2O2S.C2HF3O2/c1-29(2,3)24-13-11-21(12-14-24)18-31-15-6-5-9-25(19-31)30-28(32)27-17-23(20-34-27)22-8-7-10-26(16-22)33-4;3-2(4,5)1(6)7/h7-8,10-14,16-17,20,25H,5-6,9,15,18-19H2,1-4H3,(H,30,32);(H,6,7)
• InChIKey: XGOINLKGOOBZHQ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 78.87 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	590.71
LogP ≤ 5	7.14
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]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527334) is N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(-c2csc(C(=O)NC3CCCCN(Cc4ccc(C(C)(C)C)cc4)C3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XGOINLKGOOBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2S.C2HF3O2/c1-29(2,3)24-13-11-21(12-14-24)18-31-15-6-5-9-25(19-31)30-28(32)27-17-23(20-34-27)22-8-7-10-26(16-22)33-4;3-2(4,5)1(6)7/h7-8,10-14,16-17,20,25H,5-6,9,15,18-19H2,1-4H3,(H,30,32);(H,6,7).

What are the key properties of N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[1-[(4-tert-butylphenyl)methyl]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.71 g/mol, XLogP of 7.14, 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]azepan-3-yl]-4-(3-methoxyphenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).