4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one

C41H56F5N5O2 — CID 145112509

IUPAC4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one
SMILESC=CN1C=CN=C(N)/C1=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1CCC)C(C)CC.CC(=O)CCC(F)(F)C(C)CCCCC(C)C
InChIInChI=1S/C27H30F3N5O.C14H26F2O/c1-5-8-18-15-19(26(36)34-22-16-20(11-12-32-22)27(28,29)30)9-10-21(18)23(17(4)6-2)24-25(31)33-13-14-35(24)7-3;1-11(2)7-5-6-8-12(3)14(15,16)10-9-13(4)17/h7,9-17H,3,5-6,8H2,1-2,4H3,(H2,31,33)(H,32,34,36);11-12H,5-10H2,1-4H3/b24-23+;
InChIKeyFDJIKBUXEYATDP-XMXXDQCKSA-N
MW745.92 g/mol
LogP11.19
Rot. Bonds17

About 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one

4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one (PubChem CID 145112509) has the molecular formula C41H56F5N5O2 and a molecular weight of 745.92 g/mol. Its IUPAC name is 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one.

Molecular Properties

Compound Name4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one
PubChem CID145112509
Molecular FormulaC41H56F5N5O2
Molecular Weight745.92 g/mol
Exact Mass745.44
IUPAC Name4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one
SMILESC=CN1C=CN=C(N)/C1=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1CCC)C(C)CC.CC(=O)CCC(F)(F)C(C)CCCCC(C)C
InChIInChI=1S/C27H30F3N5O.C14H26F2O/c1-5-8-18-15-19(26(36)34-22-16-20(11-12-32-22)27(28,29)30)9-10-21(18)23(17(4)6-2)24-25(31)33-13-14-35(24)7-3;1-11(2)7-5-6-8-12(3)14(15,16)10-9-13(4)17/h7,9-17H,3,5-6,8H2,1-2,4H3,(H2,31,33)(H,32,34,36);11-12H,5-10H2,1-4H3/b24-23+;
InChIKeyFDJIKBUXEYATDP-XMXXDQCKSA-N
XLogP11.19
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 511.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one with MolForge

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Related Compounds

4-[(1E)-1-[3-amino-1-(3-butyl-5-methylhept-1-en-2-yl)pyrazin-2-ylidene]-2-methylbutyl]-5-ethoxy-2-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-methylpentan-2-one
CID 145112525
3-[1-[(2E)-3-amino-2-[(2R)-1-(2-fluoro-4-formylphenyl)-2-methylbutylidene]pyrazin-1-yl]ethenyl]cyclohexane-1-carboxylic acid;N-methyl-4-(trifluoromethyl)pyridin-2-amine
CID 145112456
4-[(Z)-[3-amino-1-[(4-methylmorpholin-2-yl)methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510161
4-[(Z)-[3-amino-1-[[(2S)-4-(cyclopropanecarbonyl)morpholin-2-yl]methyl]pyrazin-2-ylidene]-(methylideneamino)methyl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510110
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
4-bromo-3-(1,1-difluoroethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 86727855
4-[(Z)-amino-(3-amino-1H-pyrazin-2-ylidene)methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90316437
4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
4-(4-amino-7-prop-1-en-2-ylpyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167439340
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 99819963
3-N-[4-(trifluoromethyl)-2-pyridinyl]benzene-1,3-dicarboxamide
CID 90303181
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one?
The IUPAC name of 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one (CID 145112509) is 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one.
What is the SMILES notation for 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one?
The canonical SMILES for 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one is C=CN1C=CN=C(N)/C1=C(\c1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1CCC)C(C)CC.CC(=O)CCC(F)(F)C(C)CCCCC(C)C.
What is the InChIKey of 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one?
The InChIKey is FDJIKBUXEYATDP-XMXXDQCKSA-N. The full InChI is InChI=1S/C27H30F3N5O.C14H26F2O/c1-5-8-18-15-19(26(36)34-22-16-20(11-12-32-22)27(28,29)30)9-10-21(18)23(17(4)6-2)24-25(31)33-13-14-35(24)7-3;1-11(2)7-5-6-8-12(3)14(15,16)10-9-13(4)17/h7,9-17H,3,5-6,8H2,1-2,4H3,(H2,31,33)(H,32,34,36);11-12H,5-10H2,1-4H3/b24-23+;.
What are the key properties of 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one?
4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one has a molecular weight of 745.92 g/mol, XLogP of 11.19, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-1-(3-amino-1-ethenylpyrazin-2-ylidene)-2-methylbutyl]-3-propyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;5,5-difluoro-6,11-dimethyldodecan-2-one is sourced from PubChem (CID 145112509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).