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

C28H30F2N4O2 — CID 46885560

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

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 46885560) 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-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 46885560
• Molecular Formula: C28H30F2N4O2
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.23
• IUPAC Name: [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
• SMILES: C[C@@H]1CN(C(=O)[C@H]2CN(c3ncccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
• InChI: InChI=1S/C28H30F2N4O2/c1-18-14-33(15-19(2)28(18,36)20-7-4-3-5-8-20)26(35)24-17-34(27-31-11-6-12-32-27)16-23(24)22-10-9-21(29)13-25(22)30/h3-13,18-19,23-24,36H,14-17H2,1-2H3/t18-,19+,23-,24+,28?/m1/s1
• InChIKey: WAAMCZYAPJAPAO-PSADNOOOSA-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-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

The IUPAC name of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 46885560) is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone.

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

The canonical SMILES for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CN(c3ncccn3)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-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

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

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

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyrimidin-2-ylpyrrolidin-3-yl]-[(3S,5R)-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-2-ylpyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).