(2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide

C22H37FN2O3 — CID 143384392

IUPAC(2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide
SMILESC=C/C(=C\C(=C/COC)C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F)OC
InChIInChI=1S/C22H37FN2O3/c1-7-19(28-6)14-17(9-13-27-5)21(26)24-15-18-8-11-25(16-20(18)23)12-10-22(2,3)4/h7,9,14,18,20H,1,8,10-13,15-16H2,2-6H3,(H,24,26)/b17-9+,19-14+/t18-,20-/m0/s1
InChIKeyMEFBJRLQCQMCCT-VBXIKMOGSA-N
MW396.55 g/mol
LogP3.49
Rot. Bonds10

About (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide

(2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide (PubChem CID 143384392) has the molecular formula C22H37FN2O3 and a molecular weight of 396.55 g/mol. Its IUPAC name is (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide.

Molecular Properties

Compound Name(2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide
PubChem CID143384392
Molecular FormulaC22H37FN2O3
Molecular Weight396.55 g/mol
Exact Mass396.28
IUPAC Name(2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide
SMILESC=C/C(=C\C(=C/COC)C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F)OC
InChIInChI=1S/C22H37FN2O3/c1-7-19(28-6)14-17(9-13-27-5)21(26)24-15-18-8-11-25(16-20(18)23)12-10-22(2,3)4/h7,9,14,18,20H,1,8,10-13,15-16H2,2-6H3,(H,24,26)/b17-9+,19-14+/t18-,20-/m0/s1
InChIKeyMEFBJRLQCQMCCT-VBXIKMOGSA-N
XLogP3.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide?
The IUPAC name of (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide (CID 143384392) is (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide.
What is the SMILES notation for (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide?
The canonical SMILES for (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide is C=C/C(=C\C(=C/COC)C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F)OC.
What is the InChIKey of (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide?
The InChIKey is MEFBJRLQCQMCCT-VBXIKMOGSA-N. The full InChI is InChI=1S/C22H37FN2O3/c1-7-19(28-6)14-17(9-13-27-5)21(26)24-15-18-8-11-25(16-20(18)23)12-10-22(2,3)4/h7,9,14,18,20H,1,8,10-13,15-16H2,2-6H3,(H,24,26)/b17-9+,19-14+/t18-,20-/m0/s1.
What are the key properties of (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide?
(2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide has a molecular weight of 396.55 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methoxy-2-(2-methoxyethylidene)hexa-3,5-dienamide is sourced from PubChem (CID 143384392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).