8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C34H44ClF2N3O4S — CID 67369905

About 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 67369905) has the molecular formula C34H44ClF2N3O4S and a molecular weight of 664.26 g/mol. Its IUPAC name is 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 67369905
• Molecular Formula: C34H44ClF2N3O4S
• Molecular Weight: 664.26 g/mol
• Exact Mass: 663.27
• IUPAC Name: 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: CS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)C4CCC(F)(F)CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl
• InChI: InChI=1S/C34H43F2N3O4S.ClH/c1-44(42,43)27-9-7-24(8-10-27)23-39-20-17-33(32(39)41)15-18-38(19-16-33)30(31(40)26-11-13-34(35,36)14-12-26)29-22-37-21-28(29)25-5-3-2-4-6-25;/h2-10,26,28-30,37H,11-23H2,1H3;1H/t28-,29-,30?;/m1./s1
• InChIKey: ZJPTYNDFIDJMPX-DLVXREENSA-N
• XLogP: 5.09
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.26
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The IUPAC name of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 67369905) is 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

What is the SMILES notation for 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The canonical SMILES for 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is CS(=O)(=O)c1ccc(CN2CCC3(CCN(C(C(=O)C4CCC(F)(F)CC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl.

What is the InChIKey of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The InChIKey is ZJPTYNDFIDJMPX-DLVXREENSA-N. The full InChI is InChI=1S/C34H43F2N3O4S.ClH/c1-44(42,43)27-9-7-24(8-10-27)23-39-20-17-33(32(39)41)15-18-38(19-16-33)30(31(40)26-11-13-34(35,36)14-12-26)29-22-37-21-28(29)25-5-3-2-4-6-25;/h2-10,26,28-30,37H,11-23H2,1H3;1H/t28-,29-,30?;/m1./s1.

What are the key properties of 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 664.26 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4,4-difluorocyclohexyl)-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 67369905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).