butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone

C40H64F3N5O3 — CID 155690622

IUPACbutane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone
SMILESC/C=C(C(=N\C)\C(F)(F)F)/C(C)=C/N=C(\C)C(=O)Nc1ccc(C(=O)CCCC)c(CC)c1.CC.CC(=O)C1CCNC1.CCC#N.CCCC
InChIInChI=1S/C25H32F3N3O2.C6H11NO.C4H10.C3H5N.C2H6/c1-7-10-11-22(32)21-13-12-19(14-18(21)8-2)31-24(33)17(5)30-15-16(4)20(9-3)23(29-6)25(26,27)28;1-5(8)6-2-3-7-4-6;1-3-4-2;1-2-3-4;1-2/h9,12-15H,7-8,10-11H2,1-6H3,(H,31,33);6-7H,2-4H2,1H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b16-15+,20-9-,29-23-,30-17+;;;;
InChIKeyZINXKJHXBATZGV-OAEBUHRZSA-N
MW719.98 g/mol
LogP10.44
Rot. Bonds12

About butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone

butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone (PubChem CID 155690622) has the molecular formula C40H64F3N5O3 and a molecular weight of 719.98 g/mol. Its IUPAC name is butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Namebutane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone
PubChem CID155690622
Molecular FormulaC40H64F3N5O3
Molecular Weight719.98 g/mol
Exact Mass719.50
IUPAC Namebutane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone
SMILESC/C=C(C(=N\C)\C(F)(F)F)/C(C)=C/N=C(\C)C(=O)Nc1ccc(C(=O)CCCC)c(CC)c1.CC.CC(=O)C1CCNC1.CCC#N.CCCC
InChIInChI=1S/C25H32F3N3O2.C6H11NO.C4H10.C3H5N.C2H6/c1-7-10-11-22(32)21-13-12-19(14-18(21)8-2)31-24(33)17(5)30-15-16(4)20(9-3)23(29-6)25(26,27)28;1-5(8)6-2-3-7-4-6;1-3-4-2;1-2-3-4;1-2/h9,12-15H,7-8,10-11H2,1-6H3,(H,31,33);6-7H,2-4H2,1H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b16-15+,20-9-,29-23-,30-17+;;;;
InChIKeyZINXKJHXBATZGV-OAEBUHRZSA-N
XLogP10.44
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.98
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone?
The IUPAC name of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone (CID 155690622) is butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone.
What is the SMILES notation for butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone?
The canonical SMILES for butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone is C/C=C(C(=N\C)\C(F)(F)F)/C(C)=C/N=C(\C)C(=O)Nc1ccc(C(=O)CCCC)c(CC)c1.CC.CC(=O)C1CCNC1.CCC#N.CCCC.
What is the InChIKey of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone?
The InChIKey is ZINXKJHXBATZGV-OAEBUHRZSA-N. The full InChI is InChI=1S/C25H32F3N3O2.C6H11NO.C4H10.C3H5N.C2H6/c1-7-10-11-22(32)21-13-12-19(14-18(21)8-2)31-24(33)17(5)30-15-16(4)20(9-3)23(29-6)25(26,27)28;1-5(8)6-2-3-7-4-6;1-3-4-2;1-2-3-4;1-2/h9,12-15H,7-8,10-11H2,1-6H3,(H,31,33);6-7H,2-4H2,1H3;3-4H2,1-2H3;2H2,1H3;1-2H3/b16-15+,20-9-,29-23-,30-17+;;;;.
What are the key properties of butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone?
butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone has a molecular weight of 719.98 g/mol, XLogP of 10.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;N-(3-ethyl-4-pentanoylphenyl)-2-[(1E,3Z)-2-methyl-3-[N-methyl-C-(trifluoromethyl)carbonimidoyl]penta-1,3-dienyl]iminopropanamide;propanenitrile;1-pyrrolidin-3-ylethanone is sourced from PubChem (CID 155690622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).