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

C28H35ClF2N2O2 — CID 46885711

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885711) has the molecular formula C28H35ClF2N2O2 and a molecular weight of 505.05 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
• PubChem CID: 46885711
• Molecular Formula: C28H35ClF2N2O2
• Molecular Weight: 505.05 g/mol
• Exact Mass: 504.24
• IUPAC Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-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)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H35ClF2N2O2/c1-17-13-32(14-18(2)28(17,35)19-6-8-20(29)9-7-19)26(34)24-16-33(27(3,4)5)15-23(24)22-11-10-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28?/m0/s1
• InChIKey: GXEILWZMBSGTIK-NOPDZURKSA-N
• XLogP: 5.43
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.05
LogP ≤ 5	5.43
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]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?

The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885711) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-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]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?

The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-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)c1ccc(Cl)cc1.

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

The InChIKey is GXEILWZMBSGTIK-NOPDZURKSA-N. The full InChI is InChI=1S/C28H35ClF2N2O2/c1-17-13-32(14-18(2)28(17,35)19-6-8-20(29)9-7-19)26(34)24-16-33(27(3,4)5)15-23(24)22-11-10-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28?/m0/s1.

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 505.05 g/mol, XLogP of 5.43, 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]-[(3S,5R)-4-(4-chlorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).