N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide

C23H19Cl2F7N2O2 — CID 87158512

About N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide

N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide (PubChem CID 87158512) has the molecular formula C23H19Cl2F7N2O2 and a molecular weight of 559.31 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 87158512
• Molecular Formula: C23H19Cl2F7N2O2
• Molecular Weight: 559.31 g/mol
• Exact Mass: 558.07
• IUPAC Name: N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C23H19Cl2F7N2O2/c24-13-7-16(18(26)17(25)8-13)21(23(30,31)32)5-6-34(20(21)36)14-4-3-12(15(9-14)22(27,28)29)10-33-19(35)11-1-2-11/h3-4,7-9,11,20,36H,1-2,5-6,10H2,(H,33,35)
• InChIKey: ARTQHZKBOLLSDV-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.31
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide (CID 87158512) is N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F)C1CC1.

What is the InChIKey of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?

The InChIKey is ARTQHZKBOLLSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F7N2O2/c24-13-7-16(18(26)17(25)8-13)21(23(30,31)32)5-6-34(20(21)36)14-4-3-12(15(9-14)22(27,28)29)10-33-19(35)11-1-2-11/h3-4,7-9,11,20,36H,1-2,5-6,10H2,(H,33,35).

What are the key properties of N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide?

N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 559.31 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 87158512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).