(4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide

C24H28F2N4O4 — CID 174143767

IUPAC(4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide
SMILESC=C/C(=C\C(=C)C(F)(F)C(=O)NCC1=C/C=C/C(=O)N(C2CCC(=O)NC2=O)CC=C1)N(C)C
InChIInChI=1S/C24H28F2N4O4/c1-5-18(29(3)4)14-16(2)24(25,26)23(34)27-15-17-8-6-10-21(32)30(13-7-9-17)19-11-12-20(31)28-22(19)33/h5-10,14,19H,1-2,11-13,15H2,3-4H3,(H,27,34)(H,28,31,33)/b9-7?,10-6+,17-8?,18-14+
InChIKeyNCHULMXNLBOPIH-IDCJIZKZSA-N
MW474.51 g/mol
LogP1.61
Rot. Bonds8

About (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide

(4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide (PubChem CID 174143767) has the molecular formula C24H28F2N4O4 and a molecular weight of 474.51 g/mol. Its IUPAC name is (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide.

Molecular Properties

Compound Name(4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide
PubChem CID174143767
Molecular FormulaC24H28F2N4O4
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name(4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide
SMILESC=C/C(=C\C(=C)C(F)(F)C(=O)NCC1=C/C=C/C(=O)N(C2CCC(=O)NC2=O)CC=C1)N(C)C
InChIInChI=1S/C24H28F2N4O4/c1-5-18(29(3)4)14-16(2)24(25,26)23(34)27-15-17-8-6-10-21(32)30(13-7-9-17)19-11-12-20(31)28-22(19)33/h5-10,14,19H,1-2,11-13,15H2,3-4H3,(H,27,34)(H,28,31,33)/b9-7?,10-6+,17-8?,18-14+
InChIKeyNCHULMXNLBOPIH-IDCJIZKZSA-N
XLogP1.61
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide?
The IUPAC name of (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide (CID 174143767) is (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide.
What is the SMILES notation for (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide?
The canonical SMILES for (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide is C=C/C(=C\C(=C)C(F)(F)C(=O)NCC1=C/C=C/C(=O)N(C2CCC(=O)NC2=O)CC=C1)N(C)C.
What is the InChIKey of (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide?
The InChIKey is NCHULMXNLBOPIH-IDCJIZKZSA-N. The full InChI is InChI=1S/C24H28F2N4O4/c1-5-18(29(3)4)14-16(2)24(25,26)23(34)27-15-17-8-6-10-21(32)30(13-7-9-17)19-11-12-20(31)28-22(19)33/h5-10,14,19H,1-2,11-13,15H2,3-4H3,(H,27,34)(H,28,31,33)/b9-7?,10-6+,17-8?,18-14+.
What are the key properties of (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide?
(4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide has a molecular weight of 474.51 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(dimethylamino)-N-[[(7E)-1-(2,6-dioxopiperidin-3-yl)-9-oxo-2H-azonin-5-yl]methyl]-2,2-difluoro-3-methylidenehepta-4,6-dienamide is sourced from PubChem (CID 174143767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).