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

C17H24F3N3O — CID 145095250

IUPAC(E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one
SMILESC=C/C(=C(\N=C(C)C)NC1CCCN(C(=O)/C=C/C)C1)C(F)(F)F
InChIInChI=1S/C17H24F3N3O/c1-5-8-15(24)23-10-7-9-13(11-23)22-16(21-12(3)4)14(6-2)17(18,19)20/h5-6,8,13,22H,2,7,9-11H2,1,3-4H3/b8-5+,16-14-
InChIKeyFQXJCLWNVFRQNP-DQUZRBTMSA-N
MW343.39 g/mol
LogP3.58
Rot. Bonds5

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

(E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one (PubChem CID 145095250) has the molecular formula C17H24F3N3O and a molecular weight of 343.39 g/mol. Its IUPAC name is (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one
PubChem CID145095250
Molecular FormulaC17H24F3N3O
Molecular Weight343.39 g/mol
Exact Mass343.19
IUPAC Name(E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one
SMILESC=C/C(=C(\N=C(C)C)NC1CCCN(C(=O)/C=C/C)C1)C(F)(F)F
InChIInChI=1S/C17H24F3N3O/c1-5-8-15(24)23-10-7-9-13(11-23)22-16(21-12(3)4)14(6-2)17(18,19)20/h5-6,8,13,22H,2,7,9-11H2,1,3-4H3/b8-5+,16-14-
InChIKeyFQXJCLWNVFRQNP-DQUZRBTMSA-N
XLogP3.58
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.58
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 (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (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) is (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one is C=C/C(=C(\N=C(C)C)NC1CCCN(C(=O)/C=C/C)C1)C(F)(F)F.
What is the InChIKey of (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one?
The InChIKey is FQXJCLWNVFRQNP-DQUZRBTMSA-N. The full InChI is InChI=1S/C17H24F3N3O/c1-5-8-15(24)23-10-7-9-13(11-23)22-16(21-12(3)4)14(6-2)17(18,19)20/h5-6,8,13,22H,2,7,9-11H2,1,3-4H3/b8-5+,16-14-.
What are the key properties of (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one?
(E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one has a molecular weight of 343.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 145095250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).