3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C16H17F6N5O — CID 88900443

IUPAC3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C1\CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C16H17F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27(13(24)7-26)15(25)16(20,21)22/h4,6,9,24-25H,1-3,5,7,23H2/b24-13+,25-15+
InChIKeyRAKCYVYFYHXKPY-SMEUBIMOSA-N
MW409.33 g/mol
LogP2.02
Rot. Bonds4

About 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 88900443) has the molecular formula C16H17F6N5O and a molecular weight of 409.33 g/mol. Its IUPAC name is 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID88900443
Molecular FormulaC16H17F6N5O
Molecular Weight409.33 g/mol
Exact Mass409.13
IUPAC Name3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C1\CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C16H17F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27(13(24)7-26)15(25)16(20,21)22/h4,6,9,24-25H,1-3,5,7,23H2/b24-13+,25-15+
InChIKeyRAKCYVYFYHXKPY-SMEUBIMOSA-N
XLogP2.02
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 88900443) is 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is [H]/N=C1\CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is RAKCYVYFYHXKPY-SMEUBIMOSA-N. The full InChI is InChI=1S/C16H17F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27(13(24)7-26)15(25)16(20,21)22/h4,6,9,24-25H,1-3,5,7,23H2/b24-13+,25-15+.
What are the key properties of 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 409.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 88900443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).