[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone

C31H38F2N2O3 — CID 46892197

IUPAC[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C31H38F2N2O3/c1-37-28-9-5-8-25-24(28)18-38-20-30(25)19-34-17-26(30)29(36)35-15-12-23(21-6-3-2-4-7-21)16-27(35)22-10-13-31(32,33)14-11-22/h2-9,22-23,26-27,34H,10-20H2,1H3/t23-,26+,27+,30-/m1/s1
InChIKeyMYYVQWQOFYIKLC-PLTSLIBNSA-N
MW524.65 g/mol
LogP5.28
Rot. Bonds4

About [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 46892197) has the molecular formula C31H38F2N2O3 and a molecular weight of 524.65 g/mol. Its IUPAC name is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
PubChem CID46892197
Molecular FormulaC31H38F2N2O3
Molecular Weight524.65 g/mol
Exact Mass524.29
IUPAC Name[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone
SMILESCOc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1
InChIInChI=1S/C31H38F2N2O3/c1-37-28-9-5-8-25-24(28)18-38-20-30(25)19-34-17-26(30)29(36)35-15-12-23(21-6-3-2-4-7-21)16-27(35)22-10-13-31(32,33)14-11-22/h2-9,22-23,26-27,34H,10-20H2,1H3/t23-,26+,27+,30-/m1/s1
InChIKeyMYYVQWQOFYIKLC-PLTSLIBNSA-N
XLogP5.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone (CID 46892197) is [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone is COc1cccc2c1COC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCC(F)(F)CC1.
What is the InChIKey of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is MYYVQWQOFYIKLC-PLTSLIBNSA-N. The full InChI is InChI=1S/C31H38F2N2O3/c1-37-28-9-5-8-25-24(28)18-38-20-30(25)19-34-17-26(30)29(36)35-15-12-23(21-6-3-2-4-7-21)16-27(35)22-10-13-31(32,33)14-11-22/h2-9,22-23,26-27,34H,10-20H2,1H3/t23-,26+,27+,30-/m1/s1.
What are the key properties of [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 524.65 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,4S)-8-methoxyspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 46892197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).