(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide

C21H31F4N3O2 — CID 146617121

IUPAC(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide
SMILESC/C=C(F)\C=C(C)/C=C/C(=O)NCC1CCN(CC(=O)NC(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C21H31F4N3O2/c1-5-17(22)12-15(2)6-7-18(29)26-13-16-8-10-28(11-9-16)14-19(30)27-20(3,4)21(23,24)25/h5-7,12,16H,8-11,13-14H2,1-4H3,(H,26,29)(H,27,30)/b7-6+,15-12-,17-5+
InChIKeyZRWZNGUJVBBHGA-MTHCPZAVSA-N
MW433.49 g/mol
LogP3.65
Rot. Bonds8

About (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide

(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide (PubChem CID 146617121) has the molecular formula C21H31F4N3O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide
PubChem CID146617121
Molecular FormulaC21H31F4N3O2
Molecular Weight433.49 g/mol
Exact Mass433.24
IUPAC Name(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide
SMILESC/C=C(F)\C=C(C)/C=C/C(=O)NCC1CCN(CC(=O)NC(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C21H31F4N3O2/c1-5-17(22)12-15(2)6-7-18(29)26-13-16-8-10-28(11-9-16)14-19(30)27-20(3,4)21(23,24)25/h5-7,12,16H,8-11,13-14H2,1-4H3,(H,26,29)(H,27,30)/b7-6+,15-12-,17-5+
InChIKeyZRWZNGUJVBBHGA-MTHCPZAVSA-N
XLogP3.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide?
The IUPAC name of (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide (CID 146617121) is (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide?
The canonical SMILES for (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide is C/C=C(F)\C=C(C)/C=C/C(=O)NCC1CCN(CC(=O)NC(C)(C)C(F)(F)F)CC1.
What is the InChIKey of (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide?
The InChIKey is ZRWZNGUJVBBHGA-MTHCPZAVSA-N. The full InChI is InChI=1S/C21H31F4N3O2/c1-5-17(22)12-15(2)6-7-18(29)26-13-16-8-10-28(11-9-16)14-19(30)27-20(3,4)21(23,24)25/h5-7,12,16H,8-11,13-14H2,1-4H3,(H,26,29)(H,27,30)/b7-6+,15-12-,17-5+.
What are the key properties of (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide?
(2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide has a molecular weight of 433.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-6-fluoro-4-methyl-N-[[1-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]ethyl]piperidin-4-yl]methyl]octa-2,4,6-trienamide is sourced from PubChem (CID 146617121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).