8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

About 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 143158474) has the molecular formula C33H35FN4O5S and a molecular weight of 618.73 g/mol. Its IUPAC name is 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name	8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID	143158474
Molecular Formula	C33H35FN4O5S
Molecular Weight	618.73 g/mol
Exact Mass	618.23
IUPAC Name	8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILES	CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(C[C@H]4CN(C(=O)c5ccccc5F)CC4c4ccccc4)CC3)C2=O)cc1
InChI	InChI=1S/C33H35FN4O5S/c1-44(42,43)26-13-11-23(12-14-26)19-38-31(40)33(35-32(38)41)15-17-36(18-16-33)20-25-21-37(22-28(25)24-7-3-2-4-8-24)30(39)27-9-5-6-10-29(27)34/h2-14,25,28H,15-22H2,1H3,(H,35,41)/t25-,28?/m0/s1
InChIKey	BHMJISDPPQNXSQ-ALLRNTDFSA-N
XLogP	3.67
TPSA	107.10 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 143158474) is 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(C[C@H]4CN(C(=O)c5ccccc5F)CC4c4ccccc4)CC3)C2=O)cc1.

What is the InChIKey of 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is BHMJISDPPQNXSQ-ALLRNTDFSA-N. The full InChI is InChI=1S/C33H35FN4O5S/c1-44(42,43)26-13-11-23(12-14-26)19-38-31(40)33(35-32(38)41)15-17-36(18-16-33)20-25-21-37(22-28(25)24-7-3-2-4-8-24)30(39)27-9-5-6-10-29(27)34/h2-14,25,28H,15-22H2,1H3,(H,35,41)/t25-,28?/m0/s1.

What are the key properties of 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 618.73 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(3S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 143158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).