(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide

C22H39FN2O — CID 143384378

IUPAC(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide
SMILESCC/C=C(\C=C(\C)CC)C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C22H39FN2O/c1-7-9-18(14-17(3)8-2)21(26)24-15-19-10-12-25(16-20(19)23)13-11-22(4,5)6/h9,14,19-20H,7-8,10-13,15-16H2,1-6H3,(H,24,26)/b17-14-,18-9+/t19-,20-/m0/s1
InChIKeyLAFXSSRGCXDHEO-VYPATMEHSA-N
MW366.57 g/mol
LogP4.89
Rot. Bonds8

About (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide

(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide (PubChem CID 143384378) has the molecular formula C22H39FN2O and a molecular weight of 366.57 g/mol. Its IUPAC name is (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide
PubChem CID143384378
Molecular FormulaC22H39FN2O
Molecular Weight366.57 g/mol
Exact Mass366.30
IUPAC Name(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide
SMILESCC/C=C(\C=C(\C)CC)C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C22H39FN2O/c1-7-9-18(14-17(3)8-2)21(26)24-15-19-10-12-25(16-20(19)23)13-11-22(4,5)6/h9,14,19-20H,7-8,10-13,15-16H2,1-6H3,(H,24,26)/b17-14-,18-9+/t19-,20-/m0/s1
InChIKeyLAFXSSRGCXDHEO-VYPATMEHSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide?
The IUPAC name of (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide (CID 143384378) is (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide.
What is the SMILES notation for (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide?
The canonical SMILES for (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide is CC/C=C(\C=C(\C)CC)C(=O)NC[C@@H]1CCN(CCC(C)(C)C)C[C@@H]1F.
What is the InChIKey of (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide?
The InChIKey is LAFXSSRGCXDHEO-VYPATMEHSA-N. The full InChI is InChI=1S/C22H39FN2O/c1-7-9-18(14-17(3)8-2)21(26)24-15-19-10-12-25(16-20(19)23)13-11-22(4,5)6/h9,14,19-20H,7-8,10-13,15-16H2,1-6H3,(H,24,26)/b17-14-,18-9+/t19-,20-/m0/s1.
What are the key properties of (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide?
(Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide has a molecular weight of 366.57 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-4-methyl-2-propylidenehex-3-enamide is sourced from PubChem (CID 143384378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).