[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride

C25H31ClF2N2O2 — CID 46203842

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.Cl
InChIInChI=1S/C25H30F2N2O2.ClH/c1-16-12-29(13-17(2)25(16,31)18-7-5-4-6-8-18)24(30)22-15-28(3)14-21(22)20-10-9-19(26)11-23(20)27;/h4-11,16-17,21-22,31H,12-15H2,1-3H3;1H/t16-,17+,21-,22+,25?;/m0./s1
InChIKeyORARAYNNVCKREJ-NNYJJAKKSA-N
MW464.98 g/mol
LogP4.03
Rot. Bonds3

About [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride

[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride (PubChem CID 46203842) has the molecular formula C25H31ClF2N2O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride
PubChem CID46203842
Molecular FormulaC25H31ClF2N2O2
Molecular Weight464.98 g/mol
Exact Mass464.20
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.Cl
InChIInChI=1S/C25H30F2N2O2.ClH/c1-16-12-29(13-17(2)25(16,31)18-7-5-4-6-8-18)24(30)22-15-28(3)14-21(22)20-10-9-19(26)11-23(20)27;/h4-11,16-17,21-22,31H,12-15H2,1-3H3;1H/t16-,17+,21-,22+,25?;/m0./s1
InChIKeyORARAYNNVCKREJ-NNYJJAKKSA-N
XLogP4.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride (CID 46203842) is [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride is C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.Cl.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride?
The InChIKey is ORARAYNNVCKREJ-NNYJJAKKSA-N. The full InChI is InChI=1S/C25H30F2N2O2.ClH/c1-16-12-29(13-17(2)25(16,31)18-7-5-4-6-8-18)24(30)22-15-28(3)14-21(22)20-10-9-19(26)11-23(20)27;/h4-11,16-17,21-22,31H,12-15H2,1-3H3;1H/t16-,17+,21-,22+,25?;/m0./s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride?
[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride has a molecular weight of 464.98 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 46203842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).