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

C24H21ClF4N2O4S — CID 44526167

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526167) has the molecular formula C24H21ClF4N2O4S and a molecular weight of 544.95 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526167
• Molecular Formula: C24H21ClF4N2O4S
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.08
• IUPAC Name: N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccsc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20ClFN2O2S.C2HF3O2/c23-20-11-18(25-22(27)16-8-10-29-14-16)5-6-21(20)28-19-7-9-26(13-19)12-15-1-3-17(24)4-2-15;3-2(4,5)1(6)7/h1-6,8,10-11,14,19H,7,9,12-13H2,(H,25,27);(H,6,7)
• InChIKey: PDIOLBICKNYGRH-UHFFFAOYSA-N
• XLogP: 6.08
• 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	544.95
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44526167) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccsc1.O=C(O)C(F)(F)F.

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

The InChIKey is PDIOLBICKNYGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S.C2HF3O2/c23-20-11-18(25-22(27)16-8-10-29-14-16)5-6-21(20)28-19-7-9-26(13-19)12-15-1-3-17(24)4-2-15;3-2(4,5)1(6)7/h1-6,8,10-11,14,19H,7,9,12-13H2,(H,25,27);(H,6,7).

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 544.95 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).