8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

C32H40F2N4O2 — CID 11642475

IUPAC8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)N1C(=O)N(CC(F)F)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H40F2N4O2/c1-22(2)38-31(40)37(21-29(33)34)30(39)32(38)15-26-13-14-27(16-32)36(26)19-25-18-35(17-23-9-5-3-6-10-23)20-28(25)24-11-7-4-8-12-24/h3-12,22,25-29H,13-21H2,1-2H3/t25-,26?,27?,28-,32?/m1/s1
InChIKeyPCFMCBWIGXPODU-OGJJYWICSA-N
MW550.69 g/mol
LogP5.21
Rot. Bonds8

About 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione

8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (PubChem CID 11642475) has the molecular formula C32H40F2N4O2 and a molecular weight of 550.69 g/mol. Its IUPAC name is 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
PubChem CID11642475
Molecular FormulaC32H40F2N4O2
Molecular Weight550.69 g/mol
Exact Mass550.31
IUPAC Name8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione
SMILESCC(C)N1C(=O)N(CC(F)F)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H40F2N4O2/c1-22(2)38-31(40)37(21-29(33)34)30(39)32(38)15-26-13-14-27(16-32)36(26)19-25-18-35(17-23-9-5-3-6-10-23)20-28(25)24-11-7-4-8-12-24/h3-12,22,25-29H,13-21H2,1-2H3/t25-,26?,27?,28-,32?/m1/s1
InChIKeyPCFMCBWIGXPODU-OGJJYWICSA-N
XLogP5.21
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The IUPAC name of 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione (CID 11642475) is 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is CC(C)N1C(=O)N(CC(F)F)C(=O)C12CC1CCC(C2)N1C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
The InChIKey is PCFMCBWIGXPODU-OGJJYWICSA-N. The full InChI is InChI=1S/C32H40F2N4O2/c1-22(2)38-31(40)37(21-29(33)34)30(39)32(38)15-26-13-14-27(16-32)36(26)19-25-18-35(17-23-9-5-3-6-10-23)20-28(25)24-11-7-4-8-12-24/h3-12,22,25-29H,13-21H2,1-2H3/t25-,26?,27?,28-,32?/m1/s1.
What are the key properties of 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione?
8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione has a molecular weight of 550.69 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-3'-(2,2-difluoroethyl)-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 11642475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).