[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

C31H39FN2O3 — CID 46893872

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46893872) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
• PubChem CID: 46893872
• Molecular Formula: C31H39FN2O3
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.29
• IUPAC Name: [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone
• SMILES: COc1ccc(F)c2c1OCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
• InChI: InChI=1S/C31H39FN2O3/c1-36-27-13-12-25(32)28-29(27)37-17-15-31(28)20-33-19-24(31)30(35)34-16-14-23(21-8-4-2-5-9-21)18-26(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-24,26,33H,3,6-7,10-11,14-20H2,1H3/t23-,24+,26+,31-/m1/s1
• InChIKey: UQTHWACVPOITBS-QWZLPZRWSA-N
• XLogP: 5.43
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46893872) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone.

What is the SMILES notation for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The canonical SMILES for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is COc1ccc(F)c2c1OCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.

What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

The InChIKey is UQTHWACVPOITBS-QWZLPZRWSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-36-27-13-12-25(32)28-29(27)37-17-15-31(28)20-33-19-24(31)30(35)34-16-14-23(21-8-4-2-5-9-21)18-26(34)22-10-6-3-7-11-22/h2,4-5,8-9,12-13,22-24,26,33H,3,6-7,10-11,14-20H2,1H3/t23-,24+,26+,31-/m1/s1.

What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone?

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 506.66 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-5-fluoro-8-methoxyspiro[2,3-dihydrochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46893872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).