N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C25H36FN3O3 — CID 174317879

IUPACN-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=C/C(C)=C\C=C(/C=C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C25H36FN3O3/c1-7-17(3)11-12-18(8-2)16-27-21(30)19-10-9-15-29(19)22(31)20(24(4,5)6)28-23(32)25(26)13-14-25/h7-8,11-12,19-20H,1-2,9-10,13-16H2,3-6H3,(H,27,30)(H,28,32)/b17-11-,18-12+
InChIKeyGTHFZVDTSDJRBV-MJZABRMRSA-N
MW445.58 g/mol
LogP3.37
Rot. Bonds9

About N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 174317879) has the molecular formula C25H36FN3O3 and a molecular weight of 445.58 g/mol. Its IUPAC name is N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID174317879
Molecular FormulaC25H36FN3O3
Molecular Weight445.58 g/mol
Exact Mass445.27
IUPAC NameN-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESC=C/C(C)=C\C=C(/C=C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C
InChIInChI=1S/C25H36FN3O3/c1-7-17(3)11-12-18(8-2)16-27-21(30)19-10-9-15-29(19)22(31)20(24(4,5)6)28-23(32)25(26)13-14-25/h7-8,11-12,19-20H,1-2,9-10,13-16H2,3-6H3,(H,27,30)(H,28,32)/b17-11-,18-12+
InChIKeyGTHFZVDTSDJRBV-MJZABRMRSA-N
XLogP3.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 174317879) is N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=C/C(C)=C\C=C(/C=C)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1(F)CC1)C(C)(C)C.
What is the InChIKey of N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GTHFZVDTSDJRBV-MJZABRMRSA-N. The full InChI is InChI=1S/C25H36FN3O3/c1-7-17(3)11-12-18(8-2)16-27-21(30)19-10-9-15-29(19)22(31)20(24(4,5)6)28-23(32)25(26)13-14-25/h7-8,11-12,19-20H,1-2,9-10,13-16H2,3-6H3,(H,27,30)(H,28,32)/b17-11-,18-12+.
What are the key properties of N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 445.58 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-2-ethenyl-5-methylhepta-2,4,6-trienyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 174317879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).