3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C31H34FN5O3 — CID 138540222

About 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138540222) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138540222
• Molecular Formula: C31H34FN5O3
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.26
• IUPAC Name: 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: O=C([C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3[nH]ccc3c2=O)CC1
• InChI: InChI=1S/C31H34FN5O3/c32-24-8-4-5-22(17-24)18-35-14-10-25(27(19-35)23-6-2-1-3-7-23)29(38)36-15-11-31(40,12-16-36)20-37-21-34-28-26(30(37)39)9-13-33-28/h1-9,13,17,21,25,27,33,40H,10-12,14-16,18-20H2/t25-,27+/m1/s1
• InChIKey: VLOMZYQGJSUWJP-VPUSJEBWSA-N
• XLogP: 3.52
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138540222) is 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is O=C([C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1c1ccccc1)N1CCC(O)(Cn2cnc3[nH]ccc3c2=O)CC1.

What is the InChIKey of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is VLOMZYQGJSUWJP-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H34FN5O3/c32-24-8-4-5-22(17-24)18-35-14-10-25(27(19-35)23-6-2-1-3-7-23)29(38)36-15-11-31(40,12-16-36)20-37-21-34-28-26(30(37)39)9-13-33-28/h1-9,13,17,21,25,27,33,40H,10-12,14-16,18-20H2/t25-,27+/m1/s1.

What are the key properties of 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 543.64 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3R,4R)-1-[(3-fluorophenyl)methyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138540222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).