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

C33H40F2N4O5S — CID 11571124

IUPAC8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(C[C@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C33H40F2N4O5S/c1-45(43,44)27-9-7-23(8-10-27)19-39-30(41)32(36-31(39)42)15-17-37(18-16-32)20-26-21-38(22-28(26)24-5-3-2-4-6-24)29(40)25-11-13-33(34,35)14-12-25/h2-10,25-26,28H,11-22H2,1H3,(H,36,42)/t26-,28+/m0/s1
InChIKeyCAIVBKJBVBARDA-XTEPFMGCSA-N
MW642.77 g/mol
LogP4.04
Rot. Bonds7

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

8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 11571124) has the molecular formula C33H40F2N4O5S and a molecular weight of 642.77 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID11571124
Molecular FormulaC33H40F2N4O5S
Molecular Weight642.77 g/mol
Exact Mass642.27
IUPAC Name8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(C[C@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C33H40F2N4O5S/c1-45(43,44)27-9-7-23(8-10-27)19-39-30(41)32(36-31(39)42)15-17-37(18-16-32)20-26-21-38(22-28(26)24-5-3-2-4-6-24)29(40)25-11-13-33(34,35)14-12-25/h2-10,25-26,28H,11-22H2,1H3,(H,36,42)/t26-,28+/m0/s1
InChIKeyCAIVBKJBVBARDA-XTEPFMGCSA-N
XLogP4.04
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-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,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 11571124) is 8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-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,4S)-1-(4,4-difluorocyclohexanecarbonyl)-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,4S)-1-(4,4-difluorocyclohexanecarbonyl)-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)C5CCC(F)(F)CC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is CAIVBKJBVBARDA-XTEPFMGCSA-N. The full InChI is InChI=1S/C33H40F2N4O5S/c1-45(43,44)27-9-7-23(8-10-27)19-39-30(41)32(36-31(39)42)15-17-37(18-16-32)20-26-21-38(22-28(26)24-5-3-2-4-6-24)29(40)25-11-13-33(34,35)14-12-25/h2-10,25-26,28H,11-22H2,1H3,(H,36,42)/t26-,28+/m0/s1.
What are the key properties of 8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 642.77 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 11571124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).