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

C24H26F4N2O2 — CID 46885326

IUPAC[(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H26F4N2O2/c1-13-11-30(12-14(2)24(13,32)15-3-6-20(26)22(28)7-15)23(31)19-10-29-9-18(19)17-5-4-16(25)8-21(17)27/h3-8,13-14,18-19,29,32H,9-12H2,1-2H3/t13-,14+,18-,19+,24?/m0/s1
InChIKeyFHCVSUWWTUKUEF-RRKGENMQSA-N
MW450.48 g/mol
LogP3.55
Rot. Bonds3

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

[(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (PubChem CID 46885326) has the molecular formula C24H26F4N2O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
PubChem CID46885326
Molecular FormulaC24H26F4N2O2
Molecular Weight450.48 g/mol
Exact Mass450.19
IUPAC Name[(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)c(F)c1
InChIInChI=1S/C24H26F4N2O2/c1-13-11-30(12-14(2)24(13,32)15-3-6-20(26)22(28)7-15)23(31)19-10-29-9-18(19)17-5-4-16(25)8-21(17)27/h3-8,13-14,18-19,29,32H,9-12H2,1-2H3/t13-,14+,18-,19+,24?/m0/s1
InChIKeyFHCVSUWWTUKUEF-RRKGENMQSA-N
XLogP3.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone (CID 46885326) is [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)c(F)c1.
What is the InChIKey of [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
The InChIKey is FHCVSUWWTUKUEF-RRKGENMQSA-N. The full InChI is InChI=1S/C24H26F4N2O2/c1-13-11-30(12-14(2)24(13,32)15-3-6-20(26)22(28)7-15)23(31)19-10-29-9-18(19)17-5-4-16(25)8-21(17)27/h3-8,13-14,18-19,29,32H,9-12H2,1-2H3/t13-,14+,18-,19+,24?/m0/s1.
What are the key properties of [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone?
[(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone has a molecular weight of 450.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 46885326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).