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

C25H29F3N2O2 — CID 46885863

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)cc1
InChIInChI=1S/C25H29F3N2O2/c1-15-11-30(12-16(2)25(15,32)17-4-6-18(26)7-5-17)24(31)22-14-29(3)13-21(22)20-9-8-19(27)10-23(20)28/h4-10,15-16,21-22,32H,11-14H2,1-3H3/t15-,16+,21-,22+,25?/m0/s1
InChIKeyMCQOPISOSREHDL-SGFVIPKWSA-N
MW446.51 g/mol
LogP3.75
Rot. Bonds3

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

[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885863) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885863
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)cc1
InChIInChI=1S/C25H29F3N2O2/c1-15-11-30(12-16(2)25(15,32)17-4-6-18(26)7-5-17)24(31)22-14-29(3)13-21(22)20-9-8-19(27)10-23(20)28/h4-10,15-16,21-22,32H,11-14H2,1-3H3/t15-,16+,21-,22+,25?/m0/s1
InChIKeyMCQOPISOSREHDL-SGFVIPKWSA-N
XLogP3.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.75
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-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885863) is [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CN(C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is MCQOPISOSREHDL-SGFVIPKWSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-15-11-30(12-16(2)25(15,32)17-4-6-18(26)7-5-17)24(31)22-14-29(3)13-21(22)20-9-8-19(27)10-23(20)28/h4-10,15-16,21-22,32H,11-14H2,1-3H3/t15-,16+,21-,22+,25?/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 3.75, 3 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-methylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).