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

C24H27ClF4N2O2 — CID 67212459

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

[(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride (PubChem CID 67212459) has the molecular formula C24H27ClF4N2O2 and a molecular weight of 486.94 g/mol. Its IUPAC name is [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
• PubChem CID: 67212459
• Molecular Formula: C24H27ClF4N2O2
• Molecular Weight: 486.94 g/mol
• Exact Mass: 486.17
• IUPAC Name: [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride
• SMILES: 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.Cl
• InChI: InChI=1S/C24H26F4N2O2.ClH/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;1H/t13-,14+,18-,19+,24?;/m0./s1
• InChIKey: MQUXXGCMGVMPBD-QJXVCRFWSA-N
• XLogP: 3.97
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.94
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride?

The IUPAC name of [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride (CID 67212459) is [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride.

What is the SMILES notation for [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride?

The canonical SMILES for [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride 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.Cl.

What is the InChIKey of [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride?

The InChIKey is MQUXXGCMGVMPBD-QJXVCRFWSA-N. The full InChI is InChI=1S/C24H26F4N2O2.ClH/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;1H/t13-,14+,18-,19+,24?;/m0./s1.

What are the key properties of [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride?

[(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride has a molecular weight of 486.94 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-4-(3,4-difluorophenyl)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 67212459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).