(1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene

C32H17ClF10O — CID 139504530

About (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene

(1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene (PubChem CID 139504530) has the molecular formula C32H17ClF10O and a molecular weight of 642.92 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene.

Molecular Properties

• Compound Name: (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene
• PubChem CID: 139504530
• Molecular Formula: C32H17ClF10O
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.08
• IUPAC Name: (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene
• SMILES: FC1=CC2CC[C@]1(c1cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c1)C2
• InChI: InChI=1S/C32H17ClF10O/c33-20-10-17(31-4-3-14(13-31)5-27(31)40)11-22(35)28(20)16-8-23(36)29(24(37)9-16)32(42,43)44-18-1-2-19(21(34)12-18)15-6-25(38)30(41)26(39)7-15/h1-2,5-12,14H,3-4,13H2/t14?,31-/m1/s1
• InChIKey: VUWYNNWZTKWPGC-GMXYFECXSA-N
• XLogP: 10.68
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene?

The IUPAC name of (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene (CID 139504530) is (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene.

What is the SMILES notation for (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene?

The canonical SMILES for (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene is FC1=CC2CC[C@]1(c1cc(F)c(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(Cl)c1)C2.

What is the InChIKey of (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene?

The InChIKey is VUWYNNWZTKWPGC-GMXYFECXSA-N. The full InChI is InChI=1S/C32H17ClF10O/c33-20-10-17(31-4-3-14(13-31)5-27(31)40)11-22(35)28(20)16-8-23(36)29(24(37)9-16)32(42,43)44-18-1-2-19(21(34)12-18)15-6-25(38)30(41)26(39)7-15/h1-2,5-12,14H,3-4,13H2/t14?,31-/m1/s1.

What are the key properties of (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene?

(1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene has a molecular weight of 642.92 g/mol, XLogP of 10.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-chloro-4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-fluorophenyl]-2-fluorobicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 139504530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).