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

C25H24F4N2O4S — CID 44526163

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

N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526163) has the molecular formula C25H24F4N2O4S and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526163
• Molecular Formula: C25H24F4N2O4S
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.14
• IUPAC Name: N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23FN2O2S.C2HF3O2/c1-16-13-19(25-23(27)22-3-2-12-29-22)8-9-21(16)28-20-10-11-26(15-20)14-17-4-6-18(24)7-5-17;3-2(4,5)1(6)7/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27);(H,6,7)
• InChIKey: OLKNFKCFZGDQLS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526163) is N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)c2cccs2)ccc1OC1CCN(Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.

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

The InChIKey is OLKNFKCFZGDQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S.C2HF3O2/c1-16-13-19(25-23(27)22-3-2-12-29-22)8-9-21(16)28-20-10-11-26(15-20)14-17-4-6-18(24)7-5-17;3-2(4,5)1(6)7/h2-9,12-13,20H,10-11,14-15H2,1H3,(H,25,27);(H,6,7).

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

N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.54 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).