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

C26H31F3N2O2 — CID 46885907

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESCCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C26H31F3N2O2/c1-4-30-14-22(21-9-8-20(28)11-24(21)29)23(15-30)25(32)31-12-16(2)26(33,17(3)13-31)18-6-5-7-19(27)10-18/h5-11,16-17,22-23,33H,4,12-15H2,1-3H3/t16-,17+,22-,23+,26?/m0/s1
InChIKeyKYVLHNVULSKMIS-FBQRUSDGSA-N
MW460.54 g/mol
LogP4.14
Rot. Bonds4

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

[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885907) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885907
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESCCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C26H31F3N2O2/c1-4-30-14-22(21-9-8-20(28)11-24(21)29)23(15-30)25(32)31-12-16(2)26(33,17(3)13-31)18-6-5-7-19(27)10-18/h5-11,16-17,22-23,33H,4,12-15H2,1-3H3/t16-,17+,22-,23+,26?/m0/s1
InChIKeyKYVLHNVULSKMIS-FBQRUSDGSA-N
XLogP4.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.14
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]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885907) is [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is CCN1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3cccc(F)c3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is KYVLHNVULSKMIS-FBQRUSDGSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-4-30-14-22(21-9-8-20(28)11-24(21)29)23(15-30)25(32)31-12-16(2)26(33,17(3)13-31)18-6-5-7-19(27)10-18/h5-11,16-17,22-23,33H,4,12-15H2,1-3H3/t16-,17+,22-,23+,26?/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)-1-ethylpyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 460.54 g/mol, XLogP of 4.14, 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]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).