1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

C18H17F6N3O2 — CID 87722831

IUPAC1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESC=C1CN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C18H17F6N3O2/c1-10-9-26(3-4-27(10)17(25-2)18(22,23)24)16(29)7-12(28)5-11-6-14(20)15(21)8-13(11)19/h6,8H,1,3-5,7,9H2,2H3/b25-17+
InChIKeyBOFDHBZDRDQJDM-KOEQRZSOSA-N
MW421.34 g/mol
LogP2.85
Rot. Bonds4

About 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione

1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (PubChem CID 87722831) has the molecular formula C18H17F6N3O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
PubChem CID87722831
Molecular FormulaC18H17F6N3O2
Molecular Weight421.34 g/mol
Exact Mass421.12
IUPAC Name1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione
SMILESC=C1CN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C18H17F6N3O2/c1-10-9-26(3-4-27(10)17(25-2)18(22,23)24)16(29)7-12(28)5-11-6-14(20)15(21)8-13(11)19/h6,8H,1,3-5,7,9H2,2H3/b25-17+
InChIKeyBOFDHBZDRDQJDM-KOEQRZSOSA-N
XLogP2.85
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The IUPAC name of 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione (CID 87722831) is 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is C=C1CN(C(=O)CC(=O)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F.
What is the InChIKey of 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
The InChIKey is BOFDHBZDRDQJDM-KOEQRZSOSA-N. The full InChI is InChI=1S/C18H17F6N3O2/c1-10-9-26(3-4-27(10)17(25-2)18(22,23)24)16(29)7-12(28)5-11-6-14(20)15(21)8-13(11)19/h6,8H,1,3-5,7,9H2,2H3/b25-17+.
What are the key properties of 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione?
1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione has a molecular weight of 421.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione is sourced from PubChem (CID 87722831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).