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

C26H31ClF4N2O2 — CID 46203845

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C26H30F4N2O2.ClH/c1-4-31-13-20(19-7-5-17(27)9-23(19)29)21(14-31)25(33)32-11-15(2)26(34,16(3)12-32)22-8-6-18(28)10-24(22)30;/h5-10,15-16,20-21,34H,4,11-14H2,1-3H3;1H/t15-,16+,20-,21+,26?;/m0./s1
InChIKeyIUSIXSQZRMUVBB-ZQZIXNCLSA-N
MW514.99 g/mol
LogP4.70
Rot. Bonds4

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

[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride (PubChem CID 46203845) has the molecular formula C26H31ClF4N2O2 and a molecular weight of 514.99 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
PubChem CID46203845
Molecular FormulaC26H31ClF4N2O2
Molecular Weight514.99 g/mol
Exact Mass514.20
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride
SMILESCCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C26H30F4N2O2.ClH/c1-4-31-13-20(19-7-5-17(27)9-23(19)29)21(14-31)25(33)32-11-15(2)26(34,16(3)12-32)22-8-6-18(28)10-24(22)30;/h5-10,15-16,20-21,34H,4,11-14H2,1-3H3;1H/t15-,16+,20-,21+,26?;/m0./s1
InChIKeyIUSIXSQZRMUVBB-ZQZIXNCLSA-N
XLogP4.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride (CID 46203845) is [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride is CCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[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-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
The InChIKey is IUSIXSQZRMUVBB-ZQZIXNCLSA-N. The full InChI is InChI=1S/C26H30F4N2O2.ClH/c1-4-31-13-20(19-7-5-17(27)9-23(19)29)21(14-31)25(33)32-11-15(2)26(34,16(3)12-32)22-8-6-18(28)10-24(22)30;/h5-10,15-16,20-21,34H,4,11-14H2,1-3H3;1H/t15-,16+,20-,21+,26?;/m0./s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride?
[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride has a molecular weight of 514.99 g/mol, XLogP of 4.70, 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-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 46203845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).