N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide

C25H36F2N2O3 — CID 167083095

IUPACN-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide
SMILESC=C(C)/C(=C\C=C(/C(C)CC)N1C(=O)C(C)=C(CCC(=O)NC(C)CC)C1=O)C(C)(F)F
InChIInChI=1S/C25H36F2N2O3/c1-9-16(5)21(13-12-20(15(3)4)25(8,26)27)29-23(31)18(7)19(24(29)32)11-14-22(30)28-17(6)10-2/h12-13,16-17H,3,9-11,14H2,1-2,4-8H3,(H,28,30)/b20-12+,21-13+
InChIKeyWPILDALEDVCCSW-ZIOPAAQOSA-N
MW450.57 g/mol
LogP5.45
Rot. Bonds11

About N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide

N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide (PubChem CID 167083095) has the molecular formula C25H36F2N2O3 and a molecular weight of 450.57 g/mol. Its IUPAC name is N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide
PubChem CID167083095
Molecular FormulaC25H36F2N2O3
Molecular Weight450.57 g/mol
Exact Mass450.27
IUPAC NameN-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide
SMILESC=C(C)/C(=C\C=C(/C(C)CC)N1C(=O)C(C)=C(CCC(=O)NC(C)CC)C1=O)C(C)(F)F
InChIInChI=1S/C25H36F2N2O3/c1-9-16(5)21(13-12-20(15(3)4)25(8,26)27)29-23(31)18(7)19(24(29)32)11-14-22(30)28-17(6)10-2/h12-13,16-17H,3,9-11,14H2,1-2,4-8H3,(H,28,30)/b20-12+,21-13+
InChIKeyWPILDALEDVCCSW-ZIOPAAQOSA-N
XLogP5.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide?
The IUPAC name of N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide (CID 167083095) is N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide?
The canonical SMILES for N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide is C=C(C)/C(=C\C=C(/C(C)CC)N1C(=O)C(C)=C(CCC(=O)NC(C)CC)C1=O)C(C)(F)F.
What is the InChIKey of N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide?
The InChIKey is WPILDALEDVCCSW-ZIOPAAQOSA-N. The full InChI is InChI=1S/C25H36F2N2O3/c1-9-16(5)21(13-12-20(15(3)4)25(8,26)27)29-23(31)18(7)19(24(29)32)11-14-22(30)28-17(6)10-2/h12-13,16-17H,3,9-11,14H2,1-2,4-8H3,(H,28,30)/b20-12+,21-13+.
What are the key properties of N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide?
N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide has a molecular weight of 450.57 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[1-[(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-yl]-4-methyl-2,5-dioxopyrrol-3-yl]propanamide is sourced from PubChem (CID 167083095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).