1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one

C15H22FN3O — CID 121388622

IUPAC1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N/C(N=C(C)C)=C(\F)C=C)C1
InChIInChI=1S/C15H22FN3O/c1-5-13(16)15(17-11(3)4)18-12-8-7-9-19(10-12)14(20)6-2/h5-6,12,18H,1-2,7-10H2,3-4H3/b15-13-/t12-/m1/s1
InChIKeyYCVSJCFDNUPNPV-GMXMXKFQSA-N
MW279.36 g/mol
LogP2.56
Rot. Bonds5

About 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121388622) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID121388622
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](N/C(N=C(C)C)=C(\F)C=C)C1
InChIInChI=1S/C15H22FN3O/c1-5-13(16)15(17-11(3)4)18-12-8-7-9-19(10-12)14(20)6-2/h5-6,12,18H,1-2,7-10H2,3-4H3/b15-13-/t12-/m1/s1
InChIKeyYCVSJCFDNUPNPV-GMXMXKFQSA-N
XLogP2.56
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(3R)-3-[[(E)-3,3,3-trifluoro-2-methyl-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121388561
1-[(3R)-3-[[(E)-2-fluoro-1-(methylideneamino)prop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121388610
1-[(3S)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 137531590
ethane;1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095486
1-[3-[[(Z)-1-amino-2-fluoroprop-1-enyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095633
(E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one
CID 145095250
1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095269
N-[1-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]piperidin-3-yl]acetamide
CID 178668503
ethane;N-[1-[(1E)-2-fluoro-1-(methylideneamino)buta-1,3-dienyl]piperidin-3-yl]acetamide;molecular hydrogen
CID 178668502

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121388622) is 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](N/C(N=C(C)C)=C(\F)C=C)C1.
What is the InChIKey of 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YCVSJCFDNUPNPV-GMXMXKFQSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-5-13(16)15(17-11(3)4)18-12-8-7-9-19(10-12)14(20)6-2/h5-6,12,18H,1-2,7-10H2,3-4H3/b15-13-/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 279.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[(1E)-2-fluoro-1-(propan-2-ylideneamino)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121388622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).