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

C26H23ClF4N2O4 — CID 44526179

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44526179) has the molecular formula C26H23ClF4N2O4 and a molecular weight of 538.93 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526179
• Molecular Formula: C26H23ClF4N2O4
• Molecular Weight: 538.93 g/mol
• Exact Mass: 538.13
• IUPAC Name: N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22ClFN2O2.C2HF3O2/c25-22-14-20(27-24(29)18-4-2-1-3-5-18)10-11-23(22)30-21-12-13-28(16-21)15-17-6-8-19(26)9-7-17;3-2(4,5)1(6)7/h1-11,14,21H,12-13,15-16H2,(H,27,29);(H,6,7)
• InChIKey: JXNJHBVRMDIXSD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44526179) is N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccc(F)cc3)C2)c(Cl)c1)c1ccccc1.O=C(O)C(F)(F)F.

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

The InChIKey is JXNJHBVRMDIXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2.C2HF3O2/c25-22-14-20(27-24(29)18-4-2-1-3-5-18)10-11-23(22)30-21-12-13-28(16-21)15-17-6-8-19(26)9-7-17;3-2(4,5)1(6)7/h1-11,14,21H,12-13,15-16H2,(H,27,29);(H,6,7).

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

N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.93 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).