4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C31H38F2N4O5S — CID 11433521

IUPAC4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)C4CCC(F)(F)CC4)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C31H38F2N4O5S/c1-43(41,42)25-9-7-22(8-10-25)21-37-28(39)30(35-29(37)40)16-19-36(20-17-30)18-13-26(23-5-3-2-4-6-23)34-27(38)24-11-14-31(32,33)15-12-24/h2-10,24,26H,11-21H2,1H3,(H,34,38)(H,35,40)/t26-/m0/s1
InChIKeyHVOFCHYOADSBGC-SANMLTNESA-N
MW616.73 g/mol
LogP4.05
Rot. Bonds9

About 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 11433521) has the molecular formula C31H38F2N4O5S and a molecular weight of 616.73 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID11433521
Molecular FormulaC31H38F2N4O5S
Molecular Weight616.73 g/mol
Exact Mass616.25
IUPAC Name4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)C4CCC(F)(F)CC4)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C31H38F2N4O5S/c1-43(41,42)25-9-7-22(8-10-25)21-37-28(39)30(35-29(37)40)16-19-36(20-17-30)18-13-26(23-5-3-2-4-6-23)34-27(38)24-11-14-31(32,33)15-12-24/h2-10,24,26H,11-21H2,1H3,(H,34,38)(H,35,40)/t26-/m0/s1
InChIKeyHVOFCHYOADSBGC-SANMLTNESA-N
XLogP4.05
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 54.05
H-Bond Donors ≤ 52
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 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The IUPAC name of 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 11433521) is 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(CN2C(=O)NC3(CCN(CC[C@H](NC(=O)C4CCC(F)(F)CC4)c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
The InChIKey is HVOFCHYOADSBGC-SANMLTNESA-N. The full InChI is InChI=1S/C31H38F2N4O5S/c1-43(41,42)25-9-7-22(8-10-25)21-37-28(39)30(35-29(37)40)16-19-36(20-17-30)18-13-26(23-5-3-2-4-6-23)34-27(38)24-11-14-31(32,33)15-12-24/h2-10,24,26H,11-21H2,1H3,(H,34,38)(H,35,40)/t26-/m0/s1.
What are the key properties of 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?
4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 616.73 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(1S)-3-[3-[(4-methylsulfonylphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11433521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).