2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide

C30H38F3N7O5S — CID 142108860

IUPAC2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide
SMILESCN1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(F)(F)F)CC1.[H]/N=C/N
InChIInChI=1S/C29H34F3N5O5S.CH4N2/c1-37-13-11-20(12-14-37)26(36-43(41,42)18-19-7-3-2-4-8-19)28(40)34-17-25(38)35-24(27(39)29(30,31)32)15-21-16-33-23-10-6-5-9-22(21)23;2-1-3/h2-10,16,20,24,26,33,36H,11-15,17-18H2,1H3,(H,34,40)(H,35,38);1H,(H3,2,3)
InChIKeyMDDFDNZCHYOAJM-UHFFFAOYSA-N
MW665.74 g/mol
LogP1.82
Rot. Bonds12

About 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide

2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide (PubChem CID 142108860) has the molecular formula C30H38F3N7O5S and a molecular weight of 665.74 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide.

Molecular Properties

Compound Name2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide
PubChem CID142108860
Molecular FormulaC30H38F3N7O5S
Molecular Weight665.74 g/mol
Exact Mass665.26
IUPAC Name2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide
SMILESCN1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(F)(F)F)CC1.[H]/N=C/N
InChIInChI=1S/C29H34F3N5O5S.CH4N2/c1-37-13-11-20(12-14-37)26(36-43(41,42)18-19-7-3-2-4-8-19)28(40)34-17-25(38)35-24(27(39)29(30,31)32)15-21-16-33-23-10-6-5-9-22(21)23;2-1-3/h2-10,16,20,24,26,33,36H,11-15,17-18H2,1H3,(H,34,40)(H,35,38);1H,(H3,2,3)
InChIKeyMDDFDNZCHYOAJM-UHFFFAOYSA-N
XLogP1.82
TPSA190.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide with MolForge

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Related Compounds

3-(2-aminophenyl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10280070
3-[4-(1,1-dioxo-1,4-thiazinane-4-carboximidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10122615
3-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10145347
3-[2-(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10232893
1-ethylpyrrolidine;N-methylmethanimine;(4E,6Z)-4-methyl-2-(2-methylpropanoylamino)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]octa-4,6-dienamide
CID 142108777
3-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]-2-(propanoylamino)propanamide
CID 10167627
N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
CID 167000167
N-[(2S)-1-[[(2S)-1-anilino-6-imino-1,5-dioxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrrolidine-3-carboxamide
CID 167000164
[(1R)-1-[[(2S)-2-(benzylsulfonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutyl]boronic acid
CID 165382079
(2S)-3-(1H-indol-3-yl)-2-[[2-(propanoylamino)acetyl]amino]propanoic acid
CID 110187482
2-amino-N-[1-(4-benzylpiperidin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 21222126
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 18294559

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide?
The IUPAC name of 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide (CID 142108860) is 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide.
What is the SMILES notation for 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide?
The canonical SMILES for 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide is CN1CCC(C(NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)C(F)(F)F)CC1.[H]/N=C/N.
What is the InChIKey of 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide?
The InChIKey is MDDFDNZCHYOAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5S.CH4N2/c1-37-13-11-20(12-14-37)26(36-43(41,42)18-19-7-3-2-4-8-19)28(40)34-17-25(38)35-24(27(39)29(30,31)32)15-21-16-33-23-10-6-5-9-22(21)23;2-1-3/h2-10,16,20,24,26,33,36H,11-15,17-18H2,1H3,(H,34,40)(H,35,38);1H,(H3,2,3).
What are the key properties of 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide?
2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide has a molecular weight of 665.74 g/mol, XLogP of 1.82, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-2-(1-methylpiperidin-4-yl)-N-[2-oxo-2-[[4,4,4-trifluoro-1-(1H-indol-3-yl)-3-oxobutan-2-yl]amino]ethyl]acetamide;methanimidamide is sourced from PubChem (CID 142108860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).