4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene

C23H31F6N5 — CID 143959452

IUPAC4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene
SMILESC=C(C)CC.[H]/N=C(\CC(N)Cc1cc(F)c(F)cc1F)N1CCN(/C(=N/C)C(F)(F)F)C(=C)C1
InChIInChI=1S/C18H21F6N5.C5H10/c1-10-9-28(3-4-29(10)17(27-2)18(22,23)24)16(26)7-12(25)5-11-6-14(20)15(21)8-13(11)19;1-4-5(2)3/h6,8,12,26H,1,3-5,7,9,25H2,2H3;2,4H2,1,3H3/b26-16+,27-17+;
InChIKeyYROTXKJPELHLRB-JCJDGKGVSA-N
MW491.52 g/mol
LogP5.04
Rot. Bonds5

About 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene

4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene (PubChem CID 143959452) has the molecular formula C23H31F6N5 and a molecular weight of 491.52 g/mol. Its IUPAC name is 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene.

Molecular Properties

Compound Name4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene
PubChem CID143959452
Molecular FormulaC23H31F6N5
Molecular Weight491.52 g/mol
Exact Mass491.25
IUPAC Name4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene
SMILESC=C(C)CC.[H]/N=C(\CC(N)Cc1cc(F)c(F)cc1F)N1CCN(/C(=N/C)C(F)(F)F)C(=C)C1
InChIInChI=1S/C18H21F6N5.C5H10/c1-10-9-28(3-4-29(10)17(27-2)18(22,23)24)16(26)7-12(25)5-11-6-14(20)15(21)8-13(11)19;1-4-5(2)3/h6,8,12,26H,1,3-5,7,9,25H2,2H3;2,4H2,1,3H3/b26-16+,27-17+;
InChIKeyYROTXKJPELHLRB-JCJDGKGVSA-N
XLogP5.04
TPSA68.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene?
The IUPAC name of 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene (CID 143959452) is 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene.
What is the SMILES notation for 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene?
The canonical SMILES for 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene is C=C(C)CC.[H]/N=C(\CC(N)Cc1cc(F)c(F)cc1F)N1CCN(/C(=N/C)C(F)(F)F)C(=C)C1.
What is the InChIKey of 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene?
The InChIKey is YROTXKJPELHLRB-JCJDGKGVSA-N. The full InChI is InChI=1S/C18H21F6N5.C5H10/c1-10-9-28(3-4-29(10)17(27-2)18(22,23)24)16(26)7-12(25)5-11-6-14(20)15(21)8-13(11)19;1-4-5(2)3/h6,8,12,26H,1,3-5,7,9,25H2,2H3;2,4H2,1,3H3/b26-16+,27-17+;.
What are the key properties of 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene?
4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene has a molecular weight of 491.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-4-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine;2-methylbut-1-ene is sourced from PubChem (CID 143959452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).