(E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide

C22H24F2N4O2 — CID 154966296

IUPAC(E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide
SMILESC=N/C=C(Cc1ccccc1)\C(=C/C)C(=O)NCC(=O)N1CC(F)(F)CC[C@H]1C#N
InChIInChI=1S/C22H24F2N4O2/c1-3-19(17(13-26-2)11-16-7-5-4-6-8-16)21(30)27-14-20(29)28-15-22(23,24)10-9-18(28)12-25/h3-8,13,18H,2,9-11,14-15H2,1H3,(H,27,30)/b17-13-,19-3+/t18-/m0/s1
InChIKeyJWIWRMWUJKDGOP-WISKDTRWSA-N
MW414.46 g/mol
LogP3.03
Rot. Bonds7

About (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide

(E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide (PubChem CID 154966296) has the molecular formula C22H24F2N4O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide
PubChem CID154966296
Molecular FormulaC22H24F2N4O2
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide
SMILESC=N/C=C(Cc1ccccc1)\C(=C/C)C(=O)NCC(=O)N1CC(F)(F)CC[C@H]1C#N
InChIInChI=1S/C22H24F2N4O2/c1-3-19(17(13-26-2)11-16-7-5-4-6-8-16)21(30)27-14-20(29)28-15-22(23,24)10-9-18(28)12-25/h3-8,13,18H,2,9-11,14-15H2,1H3,(H,27,30)/b17-13-,19-3+/t18-/m0/s1
InChIKeyJWIWRMWUJKDGOP-WISKDTRWSA-N
XLogP3.03
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 70693037
(3S,6S)-3,6-diisobutyl-4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-2-one
CID 60142372
(3S,6S)-4-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-3,6-diisobutyl-piperazin-2-one
CID 60142374
(3S,6S)-4-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3,6-diisobutyl-piperazin-2-one
CID 60142375
(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide
CID 177381606
(3S)-3-benzyl-4-[2-(2-oxo-1-pyridinyl)acetyl]piperazin-2-one
CID 97937899
(2S)-N-(cyanomethyl)-2-[[(E)-3-(2,5-difluorophenyl)prop-2-enoyl]amino]-4-phenylbutanamide
CID 132468924
2-(3-amino-2-oxopyridin-1-yl)-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
CID 21851466
2-[3-(3-phenylpropionylamino)-2-oxo-1,2-dihydro-1-pyridyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 22405496
1-amino-N-[(1S)-1-cyano-2-[4-[1-(difluoromethyl)-6-oxopyridin-3-yl]phenyl]ethyl]cyclohexane-1-carboxamide
CID 54770569
1-amino-N-[(1S)-1-cyano-2-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54770571
N1-(cyanomethyl)-N2-(2,2,2-trifluoro-1-{4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}ethyl)-L-leucinamide
CID 58773303

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide?
The IUPAC name of (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide (CID 154966296) is (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide is C=N/C=C(Cc1ccccc1)\C(=C/C)C(=O)NCC(=O)N1CC(F)(F)CC[C@H]1C#N.
What is the InChIKey of (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide?
The InChIKey is JWIWRMWUJKDGOP-WISKDTRWSA-N. The full InChI is InChI=1S/C22H24F2N4O2/c1-3-19(17(13-26-2)11-16-7-5-4-6-8-16)21(30)27-14-20(29)28-15-22(23,24)10-9-18(28)12-25/h3-8,13,18H,2,9-11,14-15H2,1H3,(H,27,30)/b17-13-,19-3+/t18-/m0/s1.
What are the key properties of (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide?
(E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide has a molecular weight of 414.46 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-2-[(Z)-1-(methylideneamino)-3-phenylprop-1-en-2-yl]but-2-enamide is sourced from PubChem (CID 154966296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).