(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

C18H18F6N4O — CID 87723059

IUPAC(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
SMILESC=C1CN(C(=O)/C=C(\N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C18H18F6N4O/c1-10-9-27(3-4-28(10)17(26-2)18(22,23)24)16(29)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6-8H,1,3-5,9,25H2,2H3/b12-7-,26-17+
InChIKeyGRJMNPVARKGCID-BUDUFCALSA-N
MW420.36 g/mol
LogP2.74
Rot. Bonds3

About (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

(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 (PubChem CID 87723059) has the molecular formula C18H18F6N4O and a molecular weight of 420.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87723059
Molecular FormulaC18H18F6N4O
Molecular Weight420.36 g/mol
Exact Mass420.14
IUPAC Name(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
SMILESC=C1CN(C(=O)/C=C(\N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C18H18F6N4O/c1-10-9-27(3-4-28(10)17(26-2)18(22,23)24)16(29)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6-8H,1,3-5,9,25H2,2H3/b12-7-,26-17+
InChIKeyGRJMNPVARKGCID-BUDUFCALSA-N
XLogP2.74
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.74
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CN(C(=O)/C=C(\N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is GRJMNPVARKGCID-BUDUFCALSA-N. The full InChI is InChI=1S/C18H18F6N4O/c1-10-9-27(3-4-28(10)17(26-2)18(22,23)24)16(29)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6-8H,1,3-5,9,25H2,2H3/b12-7-,26-17+.
What are the key properties of (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?
(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 has a molecular weight of 420.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87723059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).