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

C29H31F2N3O2 — CID 46885481

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

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (PubChem CID 46885481) has the molecular formula C29H31F2N3O2 and a molecular weight of 491.58 g/mol. Its IUPAC name is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-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-pyridin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
• PubChem CID: 46885481
• Molecular Formula: C29H31F2N3O2
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.24
• IUPAC Name: [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-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(c3cccnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1
• InChI: InChI=1S/C29H31F2N3O2/c1-19-15-34(16-20(2)29(19,36)21-7-4-3-5-8-21)28(35)26-18-33(23-9-6-12-32-14-23)17-25(26)24-11-10-22(30)13-27(24)31/h3-14,19-20,25-26,36H,15-18H2,1-2H3/t19-,20+,25-,26+,29?/m1/s1
• InChIKey: JYOPFNFGXYLUHA-GCSYMXQLSA-N
• XLogP: 4.58
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-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-pyridin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone (CID 46885481) is [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-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-pyridin-3-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-pyridin-3-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(c3cccnc3)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-pyridin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone?

The InChIKey is JYOPFNFGXYLUHA-GCSYMXQLSA-N. The full InChI is InChI=1S/C29H31F2N3O2/c1-19-15-34(16-20(2)29(19,36)21-7-4-3-5-8-21)28(35)26-18-33(23-9-6-12-32-14-23)17-25(26)24-11-10-22(30)13-27(24)31/h3-14,19-20,25-26,36H,15-18H2,1-2H3/t19-,20+,25-,26+,29?/m1/s1.

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

[(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone has a molecular weight of 491.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-(2,4-difluorophenyl)-1-pyridin-3-ylpyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone is sourced from PubChem (CID 46885481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).