[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone

C28H34F4N2O2 — CID 46885760

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885760) has the molecular formula C28H34F4N2O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
• PubChem CID: 46885760
• Molecular Formula: C28H34F4N2O2
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.26
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1c(F)cccc1F
• InChI: InChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)25-22(30)7-6-8-23(25)31)26(35)21-15-34(27(3,4)5)14-20(21)19-10-9-18(29)11-24(19)32/h6-11,16-17,20-21,36H,12-15H2,1-5H3/t16-,17+,20-,21+,28?/m0/s1
• InChIKey: UJXZIZJAELMUHW-LYWAJQTGSA-N
• XLogP: 5.06
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?

The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885760) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?

The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1c(F)cccc1F.

What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?

The InChIKey is UJXZIZJAELMUHW-LYWAJQTGSA-N. The full InChI is InChI=1S/C28H34F4N2O2/c1-16-12-33(13-17(2)28(16,36)25-22(30)7-6-8-23(25)31)26(35)21-15-34(27(3,4)5)14-20(21)19-10-9-18(29)11-24(19)32/h6-11,16-17,20-21,36H,12-15H2,1-5H3/t16-,17+,20-,21+,28?/m0/s1.

What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 506.58 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(2,6-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).