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

C23H19Cl2F7N2O2 — CID 87159005

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

N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide (PubChem CID 87159005) has the molecular formula C23H19Cl2F7N2O2 and a molecular weight of 559.31 g/mol. Its IUPAC name is N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide
• PubChem CID: 87159005
• Molecular Formula: C23H19Cl2F7N2O2
• Molecular Weight: 559.31 g/mol
• Exact Mass: 558.07
• IUPAC Name: N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide
• SMILES: O=C(NC(c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C23H19Cl2F7N2O2/c24-13-9-15(17(26)16(25)10-13)21(23(30,31)32)7-8-34(20(21)36)14-5-3-11(4-6-14)18(22(27,28)29)33-19(35)12-1-2-12/h3-6,9-10,12,18,20,36H,1-2,7-8H2,(H,33,35)
• InChIKey: KQQMTSCUQJOWCH-UHFFFAOYSA-N
• XLogP: 6.29
• 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	6.29
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-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide?

The IUPAC name of N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide (CID 87159005) is N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide is O=C(NC(c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3F)(C(F)(F)F)C2O)cc1)C(F)(F)F)C1CC1.

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

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

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

N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide has a molecular weight of 559.31 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-(3,5-dichloro-2-fluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-2,2,2-trifluoroethyl]cyclopropanecarboxamide is sourced from PubChem (CID 87159005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).