4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one

C27H24F6N2O4 — CID 159768878

About 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one

4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one (PubChem CID 159768878) has the molecular formula C27H24F6N2O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one.

Molecular Properties

• Compound Name: 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one
• PubChem CID: 159768878
• Molecular Formula: C27H24F6N2O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.16
• IUPAC Name: 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one
• SMILES: Cc1cc(-c2cc(C(C)(C)N)cc(C(O)(CCC(=O)c3ccc4c(c3)OC(F)(F)O4)C(F)(F)F)n2)ccc1F
• InChI: InChI=1S/C27H24F6N2O4/c1-14-10-15(4-6-18(14)28)19-12-17(24(2,3)34)13-23(35-19)25(37,26(29,30)31)9-8-20(36)16-5-7-21-22(11-16)39-27(32,33)38-21/h4-7,10-13,37H,8-9,34H2,1-3H3
• InChIKey: QLFGRUNBYJHPFK-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 94.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one?

The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one (CID 159768878) is 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one.

What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one?

The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one is Cc1cc(-c2cc(C(C)(C)N)cc(C(O)(CCC(=O)c3ccc4c(c3)OC(F)(F)O4)C(F)(F)F)n2)ccc1F.

What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one?

The InChIKey is QLFGRUNBYJHPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O4/c1-14-10-15(4-6-18(14)28)19-12-17(24(2,3)34)13-23(35-19)25(37,26(29,30)31)9-8-20(36)16-5-7-21-22(11-16)39-27(32,33)38-21/h4-7,10-13,37H,8-9,34H2,1-3H3.

What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one?

4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one has a molecular weight of 554.49 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5,5-trifluoro-4-hydroxypentan-1-one is sourced from PubChem (CID 159768878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).