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

C25H22F3N3O4S — CID 44526548

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

N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526548) has the molecular formula C25H22F3N3O4S and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526548
• Molecular Formula: C25H22F3N3O4S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3)C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21N3O2S.C2HF3O2/c24-14-17-3-5-18(6-4-17)15-26-12-11-21(16-26)28-20-9-7-19(8-10-20)25-23(27)22-2-1-13-29-22;3-2(4,5)1(6)7/h1-10,13,21H,11-12,15-16H2,(H,25,27);(H,6,7)
• InChIKey: JTOPQRZUCCBLFF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	5.16
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]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526548) is N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3)C2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is JTOPQRZUCCBLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S.C2HF3O2/c24-14-17-3-5-18(6-4-17)15-26-12-11-21(16-26)28-20-9-7-19(8-10-20)25-23(27)22-2-1-13-29-22;3-2(4,5)1(6)7/h1-10,13,21H,11-12,15-16H2,(H,25,27);(H,6,7).

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

N-[4-[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 517.53 g/mol, XLogP of 5.16, 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]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).