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

C28H30F2N4O2 — CID 46885559

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

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 46885559) has the molecular formula C28H30F2N4O2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 46885559
• Molecular Formula: C28H30F2N4O2
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.23
• IUPAC Name: [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)[C@H]2CN(c3cncnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
• InChI: InChI=1S/C28H30F2N4O2/c1-18-13-34(14-19(2)28(18,36)20-6-4-3-5-7-20)27(35)25-16-33(22-11-31-17-32-12-22)15-24(25)23-9-8-21(29)10-26(23)30/h3-12,17-19,24-25,36H,13-16H2,1-2H3/t18-,19+,24-,25+,28?/m1/s1
• InChIKey: LCQYXRIROLJWOT-XFGMUSRHSA-N
• XLogP: 3.98
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 46885559) is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

What is the SMILES notation for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

The canonical SMILES for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CN(c3cncnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1.

What is the InChIKey of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

The InChIKey is LCQYXRIROLJWOT-XFGMUSRHSA-N. The full InChI is InChI=1S/C28H30F2N4O2/c1-18-13-34(14-19(2)28(18,36)20-6-4-3-5-7-20)27(35)25-16-33(22-11-31-17-32-12-22)15-24(25)23-9-8-21(29)10-26(23)30/h3-12,17-19,24-25,36H,13-16H2,1-2H3/t18-,19+,24-,25+,28?/m1/s1.

What are the key properties of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 492.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-5-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).