[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone

C27H32F4N2O2 — CID 46885622

IUPAC[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C27H32F4N2O2/c1-15(2)32-13-21(20-7-5-18(28)9-24(20)30)22(14-32)26(34)33-11-16(3)27(35,17(4)12-33)23-8-6-19(29)10-25(23)31/h5-10,15-17,21-22,35H,11-14H2,1-4H3/t16-,17+,21-,22+,27?/m0/s1
InChIKeyMORUGIDJKBNFMS-ADTNHLOGSA-N
MW492.56 g/mol
LogP4.67
Rot. Bonds4

About [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone

[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone (PubChem CID 46885622) has the molecular formula C27H32F4N2O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone
PubChem CID46885622
Molecular FormulaC27H32F4N2O2
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C27H32F4N2O2/c1-15(2)32-13-21(20-7-5-18(28)9-24(20)30)22(14-32)26(34)33-11-16(3)27(35,17(4)12-33)23-8-6-19(29)10-25(23)31/h5-10,15-17,21-22,35H,11-14H2,1-4H3/t16-,17+,21-,22+,27?/m0/s1
InChIKeyMORUGIDJKBNFMS-ADTNHLOGSA-N
XLogP4.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The IUPAC name of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone (CID 46885622) is [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone is CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone?
The InChIKey is MORUGIDJKBNFMS-ADTNHLOGSA-N. The full InChI is InChI=1S/C27H32F4N2O2/c1-15(2)32-13-21(20-7-5-18(28)9-24(20)30)22(14-32)26(34)33-11-16(3)27(35,17(4)12-33)23-8-6-19(29)10-25(23)31/h5-10,15-17,21-22,35H,11-14H2,1-4H3/t16-,17+,21-,22+,27?/m0/s1.
What are the key properties of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone?
[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone has a molecular weight of 492.56 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 46885622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).