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

C16H22F3N3O — CID 145095269

IUPAC1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(N/C(N=C(C)C)=C(/C=C)C(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O/c1-5-13(16(17,18)19)15(20-11(3)4)21-12-8-7-9-22(10-12)14(23)6-2/h5-6,12,21H,1-2,7-10H2,3-4H3/b15-13-
InChIKeyHOFVDOOQERAVBO-SQFISAMPSA-N
MW329.37 g/mol
LogP3.19
Rot. Bonds5

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

1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 145095269) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID145095269
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(N/C(N=C(C)C)=C(/C=C)C(F)(F)F)C1
InChIInChI=1S/C16H22F3N3O/c1-5-13(16(17,18)19)15(20-11(3)4)21-12-8-7-9-22(10-12)14(23)6-2/h5-6,12,21H,1-2,7-10H2,3-4H3/b15-13-
InChIKeyHOFVDOOQERAVBO-SQFISAMPSA-N
XLogP3.19
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one (CID 145095269) is 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(N/C(N=C(C)C)=C(/C=C)C(F)(F)F)C1.
What is the InChIKey of 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is HOFVDOOQERAVBO-SQFISAMPSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-5-13(16(17,18)19)15(20-11(3)4)21-12-8-7-9-22(10-12)14(23)6-2/h5-6,12,21H,1-2,7-10H2,3-4H3/b15-13-.
What are the key properties of 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 329.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145095269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).