ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate

C30H36F3N5O5 — CID 135405121

IUPACethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H36F3N5O5/c1-3-42-28(41)11-10-27(40)38(14-4-5-20-17-21(29(35)36)6-8-25(20)39)22-7-9-26(24(18-22)30(31,32)33)43-23-12-15-37(16-13-23)19(2)34/h4-9,17-18,23,34,39H,3,10-16H2,1-2H3,(H3,35,36)/b5-4+,34-19+
InChIKeyRTTQFIGRYFHGSR-IEQZWUJASA-N
MW603.64 g/mol
LogP4.93
Rot. Bonds11

About ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate

ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 135405121) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 g/mol. Its IUPAC name is ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID135405121
Molecular FormulaC30H36F3N5O5
Molecular Weight603.64 g/mol
Exact Mass603.27
IUPAC Nameethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(/C(C)=N/[H])CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C30H36F3N5O5/c1-3-42-28(41)11-10-27(40)38(14-4-5-20-17-21(29(35)36)6-8-25(20)39)22-7-9-26(24(18-22)30(31,32)33)43-23-12-15-37(16-13-23)19(2)34/h4-9,17-18,23,34,39H,3,10-16H2,1-2H3,(H3,35,36)/b5-4+,34-19+
InChIKeyRTTQFIGRYFHGSR-IEQZWUJASA-N
XLogP4.93
TPSA153.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate (CID 135405121) is ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)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-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(O)c(/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-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is RTTQFIGRYFHGSR-IEQZWUJASA-N. The full InChI is InChI=1S/C30H36F3N5O5/c1-3-42-28(41)11-10-27(40)38(14-4-5-20-17-21(29(35)36)6-8-25(20)39)22-7-9-26(24(18-22)30(31,32)33)43-23-12-15-37(16-13-23)19(2)34/h4-9,17-18,23,34,39H,3,10-16H2,1-2H3,(H3,35,36)/b5-4+,34-19+.
What are the key properties of ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate?
ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 603.64 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 135405121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).