ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate

C30H36F3N5O4 — CID 18318187

IUPACethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H36F3N5O4/c1-3-41-28(40)12-11-27(39)38(15-5-7-21-6-4-8-22(18-21)29(35)36)23-9-10-26(25(19-23)30(31,32)33)42-24-13-16-37(17-14-24)20(2)34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H3,35,36)/b7-5+,34-20+
InChIKeyJGKDGRZVRGTIIF-QBQXTHSVSA-N
MW587.64 g/mol
LogP5.22
Rot. Bonds11

About ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate

ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 18318187) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID18318187
Molecular FormulaC30H36F3N5O4
Molecular Weight587.64 g/mol
Exact Mass587.27
IUPAC Nameethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H36F3N5O4/c1-3-41-28(40)12-11-27(39)38(15-5-7-21-6-4-8-22(18-21)29(35)36)23-9-10-26(25(19-23)30(31,32)33)42-24-13-16-37(17-14-24)20(2)34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H3,35,36)/b7-5+,34-20+
InChIKeyJGKDGRZVRGTIIF-QBQXTHSVSA-N
XLogP5.22
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate 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 ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate (CID 18318187) is ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate is [H]/N=C(\N)c1cccc(/C=C/CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is JGKDGRZVRGTIIF-QBQXTHSVSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c1-3-41-28(40)12-11-27(39)38(15-5-7-21-6-4-8-22(18-21)29(35)36)23-9-10-26(25(19-23)30(31,32)33)42-24-13-16-37(17-14-24)20(2)34/h4-10,18-19,24,34H,3,11-17H2,1-2H3,(H3,35,36)/b7-5+,34-20+.
What are the key properties of ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 587.64 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 18318187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).