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

C27H34F2N2O2 — CID 46885972

IUPAC[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C27H34F2N2O2/c1-17(2)30-15-23(22-11-10-21(28)12-25(22)29)24(16-30)26(32)31-13-18(3)27(33,19(4)14-31)20-8-6-5-7-9-20/h5-12,17-19,23-24,33H,13-16H2,1-4H3/t18-,19+,23-,24+,27?/m0/s1
InChIKeyHSGLTPLGLIYMNU-TZRSSLLOSA-N
MW456.58 g/mol
LogP4.39
Rot. Bonds4

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

[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 46885972) has the molecular formula C27H34F2N2O2 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
PubChem CID46885972
Molecular FormulaC27H34F2N2O2
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccccc3)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C27H34F2N2O2/c1-17(2)30-15-23(22-11-10-21(28)12-25(22)29)24(16-30)26(32)31-13-18(3)27(33,19(4)14-31)20-8-6-5-7-9-20/h5-12,17-19,23-24,33H,13-16H2,1-4H3/t18-,19+,23-,24+,27?/m0/s1
InChIKeyHSGLTPLGLIYMNU-TZRSSLLOSA-N
XLogP4.39
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.39
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-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The IUPAC name of [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 46885972) is [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-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)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccccc3)[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-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
The InChIKey is HSGLTPLGLIYMNU-TZRSSLLOSA-N. The full InChI is InChI=1S/C27H34F2N2O2/c1-17(2)30-15-23(22-11-10-21(28)12-25(22)29)24(16-30)26(32)31-13-18(3)27(33,19(4)14-31)20-8-6-5-7-9-20/h5-12,17-19,23-24,33H,13-16H2,1-4H3/t18-,19+,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-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?
[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 456.58 g/mol, XLogP of 4.39, 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-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).