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

C18H28F3N3O — CID 145095486

IUPACethane;1-[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.CC
InChIInChI=1S/C16H22F3N3O.C2H6/c1-5-13(16(17,18)19)15(20-11(3)4)21-12-8-7-9-22(10-12)14(23)6-2;1-2/h5-6,12,21H,1-2,7-10H2,3-4H3;1-2H3/b15-13-;
InChIKeyVCDAYLSNHALADY-ZDCVYKBASA-N
MW359.44 g/mol
LogP4.22
Rot. Bonds5

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

ethane;1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 145095486) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is ethane;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 Nameethane;1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID145095486
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Nameethane;1-[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.CC
InChIInChI=1S/C16H22F3N3O.C2H6/c1-5-13(16(17,18)19)15(20-11(3)4)21-12-8-7-9-22(10-12)14(23)6-2;1-2/h5-6,12,21H,1-2,7-10H2,3-4H3;1-2H3/b15-13-;
InChIKeyVCDAYLSNHALADY-ZDCVYKBASA-N
XLogP4.22
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 54.22
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 ethane;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 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) is ethane;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 ethane;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 ethane;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.CC.
What is the InChIKey of ethane;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 VCDAYLSNHALADY-ZDCVYKBASA-N. The full InChI is InChI=1S/C16H22F3N3O.C2H6/c1-5-13(16(17,18)19)15(20-11(3)4)21-12-8-7-9-22(10-12)14(23)6-2;1-2/h5-6,12,21H,1-2,7-10H2,3-4H3;1-2H3/b15-13-;.
What are the key properties of ethane;1-[3-[[(1E)-1-(propan-2-ylideneamino)-2-(trifluoromethyl)buta-1,3-dienyl]amino]piperidin-1-yl]prop-2-en-1-one?
ethane;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 359.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 145095486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).