N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide

C27H22F5N5O5S — CID 155757476

IUPACN-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCS(=O)(=NC(=O)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C27H22F5N5O5S/c1-26(2)19-6-4-15(14-7-9-43(41,10-8-14)36-24(39)27(30,31)32)11-18(19)23(38)37(25(26)40)13-17-5-3-16(12-33-17)21-34-35-22(42-21)20(28)29/h3-7,11-12,20H,8-10,13H2,1-2H3
InChIKeyWHHHLRSHNNBOQQ-UHFFFAOYSA-N
MW623.56 g/mol
LogP4.87
Rot. Bonds5

About N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide

N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 155757476) has the molecular formula C27H22F5N5O5S and a molecular weight of 623.56 g/mol. Its IUPAC name is N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide
PubChem CID155757476
Molecular FormulaC27H22F5N5O5S
Molecular Weight623.56 g/mol
Exact Mass623.13
IUPAC NameN-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCS(=O)(=NC(=O)C(F)(F)F)CC3)ccc21
InChIInChI=1S/C27H22F5N5O5S/c1-26(2)19-6-4-15(14-7-9-43(41,10-8-14)36-24(39)27(30,31)32)11-18(19)23(38)37(25(26)40)13-17-5-3-16(12-33-17)21-34-35-22(42-21)20(28)29/h3-7,11-12,20H,8-10,13H2,1-2H3
InChIKeyWHHHLRSHNNBOQQ-UHFFFAOYSA-N
XLogP4.87
TPSA135.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide (CID 155757476) is N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)C(=O)c2cc(C3=CCS(=O)(=NC(=O)C(F)(F)F)CC3)ccc21.
What is the InChIKey of N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is WHHHLRSHNNBOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N5O5S/c1-26(2)19-6-4-15(14-7-9-43(41,10-8-14)36-24(39)27(30,31)32)11-18(19)23(38)37(25(26)40)13-17-5-3-16(12-33-17)21-34-35-22(42-21)20(28)29/h3-7,11-12,20H,8-10,13H2,1-2H3.
What are the key properties of N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide?
N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 623.56 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4,4-dimethyl-1,3-dioxoisoquinolin-7-yl]-1-oxo-3,6-dihydro-2H-thiopyran-1-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 155757476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).