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

C27H33F3N2O2 — CID 46885974

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C27H33F3N2O2/c1-16(2)31-14-23(22-10-9-21(29)11-25(22)30)24(15-31)26(33)32-12-17(3)27(34,18(4)13-32)19-5-7-20(28)8-6-19/h5-11,16-18,23-24,34H,12-15H2,1-4H3/t17-,18+,23-,24+,27?/m0/s1
InChIKeyIYTUVFXIECWYAU-AIFFTHFKSA-N
MW474.57 g/mol
LogP4.53
Rot. Bonds4

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

[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 46885974) has the molecular formula C27H33F3N2O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID46885974
Molecular FormulaC27H33F3N2O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C27H33F3N2O2/c1-16(2)31-14-23(22-10-9-21(29)11-25(22)30)24(15-31)26(33)32-12-17(3)27(34,18(4)13-32)19-5-7-20(28)8-6-19/h5-11,16-18,23-24,34H,12-15H2,1-4H3/t17-,18+,23-,24+,27?/m0/s1
InChIKeyIYTUVFXIECWYAU-AIFFTHFKSA-N
XLogP4.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone (CID 46885974) is [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-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-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is IYTUVFXIECWYAU-AIFFTHFKSA-N. The full InChI is InChI=1S/C27H33F3N2O2/c1-16(2)31-14-23(22-10-9-21(29)11-25(22)30)24(15-31)26(33)32-12-17(3)27(34,18(4)13-32)19-5-7-20(28)8-6-19/h5-11,16-18,23-24,34H,12-15H2,1-4H3/t17-,18+,23-,24+,27?/m0/s1.
What are the key properties of [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 474.57 g/mol, XLogP of 4.53, 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-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-(4-fluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).