ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate

C32H36F3N5O3 — CID 18318230

IUPACethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CN(CC(=O)OCC)c3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C32H36F3N5O3/c1-3-42-30(41)20-40(19-22-6-4-7-23(16-22)24-8-5-9-25(17-24)31(37)38)26-10-11-29(28(18-26)32(33,34)35)43-27-12-14-39(15-13-27)21(2)36/h4-11,16-18,27,36H,3,12-15,19-20H2,1-2H3,(H3,37,38)/b36-21+
InChIKeyNNZLOGJLXMYGSH-QLQYKETESA-N
MW595.67 g/mol
LogP6.07
Rot. Bonds10

About ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate

ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate (PubChem CID 18318230) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
PubChem CID18318230
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Nameethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CN(CC(=O)OCC)c3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)c3)c2)c1
InChIInChI=1S/C32H36F3N5O3/c1-3-42-30(41)20-40(19-22-6-4-7-23(16-22)24-8-5-9-25(17-24)31(37)38)26-10-11-29(28(18-26)32(33,34)35)43-27-12-14-39(15-13-27)21(2)36/h4-11,16-18,27,36H,3,12-15,19-20H2,1-2H3,(H3,37,38)/b36-21+
InChIKeyNNZLOGJLXMYGSH-QLQYKETESA-N
XLogP6.07
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate (CID 18318230) is ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate is [H]/N=C(\N)c1cccc(-c2cccc(CN(CC(=O)OCC)c3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(F)(F)F)c3)c2)c1.
What is the InChIKey of ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?
The InChIKey is NNZLOGJLXMYGSH-QLQYKETESA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-3-42-30(41)20-40(19-22-6-4-7-23(16-22)24-8-5-9-25(17-24)31(37)38)26-10-11-29(28(18-26)32(33,34)35)43-27-12-14-39(15-13-27)21(2)36/h4-11,16-18,27,36H,3,12-15,19-20H2,1-2H3,(H3,37,38)/b36-21+.
What are the key properties of ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate?
ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate has a molecular weight of 595.67 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[[3-(3-carbamimidoylphenyl)phenyl]methyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 18318230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).