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

C24H22F4N2O4S — CID 44526161

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

N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526161) has the molecular formula C24H22F4N2O4S and a molecular weight of 510.51 g/mol. Its IUPAC name is N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526161
• Molecular Formula: C24H22F4N2O4S
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.12
• IUPAC Name: N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)cc1)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H21FN2O2S.C2HF3O2/c23-17-5-3-16(4-6-17)14-25-12-11-20(15-25)27-19-9-7-18(8-10-19)24-22(26)21-2-1-13-28-21;3-2(4,5)1(6)7/h1-10,13,20H,11-12,14-15H2,(H,24,26);(H,6,7)
• InChIKey: IJSLWCLYZXKYOT-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	5.43
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]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526161) is N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)cc1)c1cccs1.O=C(O)C(F)(F)F.

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

The InChIKey is IJSLWCLYZXKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S.C2HF3O2/c23-17-5-3-16(4-6-17)14-25-12-11-20(15-25)27-19-9-7-18(8-10-19)24-22(26)21-2-1-13-28-21;3-2(4,5)1(6)7/h1-10,13,20H,11-12,14-15H2,(H,24,26);(H,6,7).

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

N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.51 g/mol, XLogP of 5.43, 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]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).