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

C24H27F3N2O2 — CID 46885325

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1cccc(F)c1
InChIInChI=1S/C24H27F3N2O2/c1-14-12-29(13-15(2)24(14,31)16-4-3-5-17(25)8-16)23(30)21-11-28-10-20(21)19-7-6-18(26)9-22(19)27/h3-9,14-15,20-21,28,31H,10-13H2,1-2H3/t14-,15+,20-,21+,24?/m0/s1
InChIKeyQFSCTVSQKUFCDY-PLJKPCJVSA-N
MW432.49 g/mol
LogP3.41
Rot. Bonds3

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

[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885325) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-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)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885325
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1cccc(F)c1
InChIInChI=1S/C24H27F3N2O2/c1-14-12-29(13-15(2)24(14,31)16-4-3-5-17(25)8-16)23(30)21-11-28-10-20(21)19-7-6-18(26)9-22(19)27/h3-9,14-15,20-21,28,31H,10-13H2,1-2H3/t14-,15+,20-,21+,24?/m0/s1
InChIKeyQFSCTVSQKUFCDY-PLJKPCJVSA-N
XLogP3.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-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)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885325) is [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-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)pyrrolidin-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)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1cccc(F)c1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is QFSCTVSQKUFCDY-PLJKPCJVSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-14-12-29(13-15(2)24(14,31)16-4-3-5-17(25)8-16)23(30)21-11-28-10-20(21)19-7-6-18(26)9-22(19)27/h3-9,14-15,20-21,28,31H,10-13H2,1-2H3/t14-,15+,20-,21+,24?/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 432.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(3-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).