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

C27H33ClF4N2O2 — CID 67211746

IUPAC[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C27H32F4N2O2.ClH/c1-15(2)32-13-21(20-7-5-18(28)9-24(20)30)22(14-32)26(34)33-11-16(3)27(35,17(4)12-33)23-8-6-19(29)10-25(23)31;/h5-10,15-17,21-22,35H,11-14H2,1-4H3;1H/t16-,17+,21-,22+,27?;/m0./s1
InChIKeyKRZULJBYTLPMFW-JEZZPDNZSA-N
MW529.02 g/mol
LogP5.09
Rot. Bonds4

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

[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 67211746) has the molecular formula C27H33ClF4N2O2 and a molecular weight of 529.02 g/mol. Its IUPAC name is [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride
PubChem CID67211746
Molecular FormulaC27H33ClF4N2O2
Molecular Weight529.02 g/mol
Exact Mass528.22
IUPAC Name[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride
SMILESCC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl
InChIInChI=1S/C27H32F4N2O2.ClH/c1-15(2)32-13-21(20-7-5-18(28)9-24(20)30)22(14-32)26(34)33-11-16(3)27(35,17(4)12-33)23-8-6-19(29)10-25(23)31;/h5-10,15-17,21-22,35H,11-14H2,1-4H3;1H/t16-,17+,21-,22+,27?;/m0./s1
InChIKeyKRZULJBYTLPMFW-JEZZPDNZSA-N
XLogP5.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride?
The IUPAC name of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride (CID 67211746) is [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride is CC(C)N1C[C@@H](C(=O)N2C[C@@H](C)C(O)(c3ccc(F)cc3F)[C@@H](C)C2)[C@H](c2ccc(F)cc2F)C1.Cl.
What is the InChIKey of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride?
The InChIKey is KRZULJBYTLPMFW-JEZZPDNZSA-N. The full InChI is InChI=1S/C27H32F4N2O2.ClH/c1-15(2)32-13-21(20-7-5-18(28)9-24(20)30)22(14-32)26(34)33-11-16(3)27(35,17(4)12-33)23-8-6-19(29)10-25(23)31;/h5-10,15-17,21-22,35H,11-14H2,1-4H3;1H/t16-,17+,21-,22+,27?;/m0./s1.
What are the key properties of [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride?
[(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 529.02 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-(2,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 67211746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).