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

C24H28F2N2O2 — CID 46885323

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
InChIInChI=1S/C24H28F2N2O2/c1-15-13-28(14-16(2)24(15,30)17-6-4-3-5-7-17)23(29)21-12-27-11-20(21)19-9-8-18(25)10-22(19)26/h3-10,15-16,20-21,27,30H,11-14H2,1-2H3/t15-,16+,20-,21+,24?/m0/s1
InChIKeyMXAUIAYYRYRHPY-FMTRFOPWSA-N
MW414.50 g/mol
LogP3.27
Rot. Bonds3

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

[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 46885323) has the molecular formula C24H28F2N2O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
PubChem CID46885323
Molecular FormulaC24H28F2N2O2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
InChIInChI=1S/C24H28F2N2O2/c1-15-13-28(14-16(2)24(15,30)17-6-4-3-5-7-17)23(29)21-12-27-11-20(21)19-9-8-18(25)10-22(19)26/h3-10,15-16,20-21,27,30H,11-14H2,1-2H3/t15-,16+,20-,21+,24?/m0/s1
InChIKeyMXAUIAYYRYRHPY-FMTRFOPWSA-N
XLogP3.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.27
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-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 46885323) is [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is MXAUIAYYRYRHPY-FMTRFOPWSA-N. The full InChI is InChI=1S/C24H28F2N2O2/c1-15-13-28(14-16(2)24(15,30)17-6-4-3-5-7-17)23(29)21-12-27-11-20(21)19-9-8-18(25)10-22(19)26/h3-10,15-16,20-21,27,30H,11-14H2,1-2H3/t15-,16+,20-,21+,24?/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 414.50 g/mol, XLogP of 3.27, 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-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).