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

C24H21ClF4N2O5 — CID 44526177

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526177) has the molecular formula C24H21ClF4N2O5 and a molecular weight of 528.89 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526177
• Molecular Formula: C24H21ClF4N2O5
• Molecular Weight: 528.89 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccco1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H20ClFN2O3.C2HF3O2/c23-19-12-17(25-22(27)21-2-1-11-28-21)7-8-20(19)29-18-9-10-26(14-18)13-15-3-5-16(24)6-4-15;3-2(4,5)1(6)7/h1-8,11-12,18H,9-10,13-14H2,(H,25,27);(H,6,7)
• InChIKey: QAIGLFIKMPEJKX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 92.01 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	528.89
LogP ≤ 5	5.61
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]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526177) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccco1.O=C(O)C(F)(F)F.

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

The InChIKey is QAIGLFIKMPEJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3.C2HF3O2/c23-19-12-17(25-22(27)21-2-1-11-28-21)7-8-20(19)29-18-9-10-26(14-18)13-15-3-5-16(24)6-4-15;3-2(4,5)1(6)7/h1-8,11-12,18H,9-10,13-14H2,(H,25,27);(H,6,7).

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.89 g/mol, XLogP of 5.61, 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]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).