3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C19H22F6N4O — CID 123967756

IUPAC3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC=C(N1CCN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)C/C1=N\CC)C(F)(F)F
InChIInChI=1S/C19H22F6N4O/c1-3-27-17-10-28(4-5-29(17)11(2)19(23,24)25)18(30)8-13(26)6-12-7-15(21)16(22)9-14(12)20/h7,9,13H,2-6,8,10,26H2,1H3/b27-17+
InChIKeyIHMGIGFFHMNQBK-WPWMEQJKSA-N
MW436.40 g/mol
LogP3.00
Rot. Bonds6

About 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 123967756) has the molecular formula C19H22F6N4O and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID123967756
Molecular FormulaC19H22F6N4O
Molecular Weight436.40 g/mol
Exact Mass436.17
IUPAC Name3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC=C(N1CCN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)C/C1=N\CC)C(F)(F)F
InChIInChI=1S/C19H22F6N4O/c1-3-27-17-10-28(4-5-29(17)11(2)19(23,24)25)18(30)8-13(26)6-12-7-15(21)16(22)9-14(12)20/h7,9,13H,2-6,8,10,26H2,1H3/b27-17+
InChIKeyIHMGIGFFHMNQBK-WPWMEQJKSA-N
XLogP3.00
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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2-(5-amino-2-methyl-6-oxopyrimidin-1-yl)-N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
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(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-5,6-dihydro-3H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 66896480
(2R)-2-amino-N-[5-(diaminomethylideneamino)-1-piperidin-1-ylpentan-2-yl]-3-(4-fluorophenyl)propanamide
CID 67208959
3-Amino-4-(2,5-difluorophenyl)-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]butan-1-one
CID 68234000
(3R)-3-amino-1-[2-(difluoromethyl)-5,8-dimethyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 69362830
1-methyl-3-({[(1S)-7-oxo-1-(5-phenyl-1h-imidazol-1-ium-2-yl)octyl]amino}carbonyl)piperidinium bis(trifluoroacetate)
CID 87331381
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-1-ium-2-yl)octyl]-3-piperidin-1-ium-1-ylpropanamide;2,2,2-trifluoroacetate
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1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
CID 87722831
(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87722832
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87723004
(Z)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
CID 87723059

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 123967756) is 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is C=C(N1CCN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)C/C1=N\CC)C(F)(F)F.
What is the InChIKey of 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is IHMGIGFFHMNQBK-WPWMEQJKSA-N. The full InChI is InChI=1S/C19H22F6N4O/c1-3-27-17-10-28(4-5-29(17)11(2)19(23,24)25)18(30)8-13(26)6-12-7-15(21)16(22)9-14(12)20/h7,9,13H,2-6,8,10,26H2,1H3/b27-17+.
What are the key properties of 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 436.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-ethylimino-4-(3,3,3-trifluoroprop-1-en-2-yl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 123967756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).