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

C28H35F3N2O2 — CID 46885759

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1cccc(F)c1
InChIInChI=1S/C28H35F3N2O2/c1-17-13-32(14-18(2)28(17,35)19-7-6-8-20(29)11-19)26(34)24-16-33(27(3,4)5)15-23(24)22-10-9-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28?/m0/s1
InChIKeyLMQNBSXCIOOYRS-NOPDZURKSA-N
MW488.59 g/mol
LogP4.92
Rot. Bonds3

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

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885759) has the molecular formula C28H35F3N2O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-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-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885759
Molecular FormulaC28H35F3N2O2
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1cccc(F)c1
InChIInChI=1S/C28H35F3N2O2/c1-17-13-32(14-18(2)28(17,35)19-7-6-8-20(29)11-19)26(34)24-16-33(27(3,4)5)15-23(24)22-10-9-21(30)12-25(22)31/h6-12,17-18,23-24,35H,13-16H2,1-5H3/t17-,18+,23-,24+,28?/m0/s1
InChIKeyLMQNBSXCIOOYRS-NOPDZURKSA-N
XLogP4.92
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-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-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885759) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-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)c1cccc(F)c1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is LMQNBSXCIOOYRS-NOPDZURKSA-N. The full InChI is InChI=1S/C28H35F3N2O2/c1-17-13-32(14-18(2)28(17,35)19-7-6-8-20(29)11-19)26(34)24-16-33(27(3,4)5)15-23(24)22-10-9-21(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-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 488.59 g/mol, XLogP of 4.92, 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-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).