[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride

C26H32ClF3N2O2 — CID 46203844

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C26H31F3N2O2.ClH/c1-4-30-14-22(21-10-9-20(28)11-24(21)29)23(15-30)25(32)31-12-16(2)26(33,17(3)13-31)18-5-7-19(27)8-6-18;/h5-11,16-17,22-23,33H,4,12-15H2,1-3H3;1H/t16-,17+,22-,23+,26?;/m0./s1
InChIKeyHWNJDSFUBQKNDP-SXEYXAROSA-N
MW497.00 g/mol
LogP4.56
Rot. Bonds4

About [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride

[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride (PubChem CID 46203844) has the molecular formula C26H32ClF3N2O2 and a molecular weight of 497.00 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
PubChem CID46203844
Molecular FormulaC26H32ClF3N2O2
Molecular Weight497.00 g/mol
Exact Mass496.21
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C26H31F3N2O2.ClH/c1-4-30-14-22(21-10-9-20(28)11-24(21)29)23(15-30)25(32)31-12-16(2)26(33,17(3)13-31)18-5-7-19(27)8-6-18;/h5-11,16-17,22-23,33H,4,12-15H2,1-3H3;1H/t16-,17+,22-,23+,26?;/m0./s1
InChIKeyHWNJDSFUBQKNDP-SXEYXAROSA-N
XLogP4.56
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 54.56
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-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride (CID 46203844) is [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride is CCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The InChIKey is HWNJDSFUBQKNDP-SXEYXAROSA-N. The full InChI is InChI=1S/C26H31F3N2O2.ClH/c1-4-30-14-22(21-10-9-20(28)11-24(21)29)23(15-30)25(32)31-12-16(2)26(33,17(3)13-31)18-5-7-19(27)8-6-18;/h5-11,16-17,22-23,33H,4,12-15H2,1-3H3;1H/t16-,17+,22-,23+,26?;/m0./s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride has a molecular weight of 497.00 g/mol, XLogP of 4.56, 4 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-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 46203844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).