[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone

C28H29F4N3O — CID 78043720

About [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone

[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 78043720) has the molecular formula C28H29F4N3O and a molecular weight of 499.55 g/mol. Its IUPAC name is [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 78043720
• Molecular Formula: C28H29F4N3O
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.22
• IUPAC Name: [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(C(=O)N2CCCC2)c1
• InChI: InChI=1S/C28H29F4N3O/c1-19-15-25(24(29)17-20-9-11-23(12-10-20)27(2,3)28(30,31)32)33-35(19)18-21-7-6-8-22(16-21)26(36)34-13-4-5-14-34/h6-12,15-17H,4-5,13-14,18H2,1-3H3
• InChIKey: VPZQKPRBRLOZKW-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 78043720) is [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is Cc1cc(C(F)=Cc2ccc(C(C)(C)C(F)(F)F)cc2)nn1Cc1cccc(C(=O)N2CCCC2)c1.

What is the InChIKey of [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is VPZQKPRBRLOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O/c1-19-15-25(24(29)17-20-9-11-23(12-10-20)27(2,3)28(30,31)32)33-35(19)18-21-7-6-8-22(16-21)26(36)34-13-4-5-14-34/h6-12,15-17H,4-5,13-14,18H2,1-3H3.

What are the key properties of [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone?

[3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 499.55 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[1-fluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 78043720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).