ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate

C32H39F3N4O7 — CID 139942383

IUPACethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C/C=C/c1cc(/C(N)=N/C2CCN(CC(=O)OCC)CC2)ccc1O)c1cccc(O)c1C(F)(F)F
InChIInChI=1S/C32H39F3N4O7/c1-3-45-28(43)13-12-27(42)39(24-8-5-9-26(41)30(24)32(33,34)35)16-6-7-21-19-22(10-11-25(21)40)31(36)37-23-14-17-38(18-15-23)20-29(44)46-4-2/h5-11,19,23,40-41H,3-4,12-18,20H2,1-2H3,(H2,36,37)/b7-6+
InChIKeyMCXJDKWPICTLBM-VOTSOKGWSA-N
MW648.68 g/mol
LogP4.24
Rot. Bonds13

About ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate

ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 139942383) has the molecular formula C32H39F3N4O7 and a molecular weight of 648.68 g/mol. Its IUPAC name is ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID139942383
Molecular FormulaC32H39F3N4O7
Molecular Weight648.68 g/mol
Exact Mass648.28
IUPAC Nameethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(C/C=C/c1cc(/C(N)=N/C2CCN(CC(=O)OCC)CC2)ccc1O)c1cccc(O)c1C(F)(F)F
InChIInChI=1S/C32H39F3N4O7/c1-3-45-28(43)13-12-27(42)39(24-8-5-9-26(41)30(24)32(33,34)35)16-6-7-21-19-22(10-11-25(21)40)31(36)37-23-14-17-38(18-15-23)20-29(44)46-4-2/h5-11,19,23,40-41H,3-4,12-18,20H2,1-2H3,(H2,36,37)/b7-6+
InChIKeyMCXJDKWPICTLBM-VOTSOKGWSA-N
XLogP4.24
TPSA154.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.68
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 139942288
4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(1-ethanimidoylpiperidin-4-yl)oxy-2-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 139942355
N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[3-piperidin-4-yloxy-2-(trifluoromethyl)phenyl]acetamide
CID 139942256
2-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid
CID 139942254
ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate
CID 71236046
N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
CID 139942286
ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
CID 139942393
4-[N-[3-(5-carbamimidoyl-2-hydroxyphenyl)-2-methylprop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 139942344
3-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]-1,3-thiazol-2-yl]amino]propanoic acid
CID 85060902
ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
CID 143560357
ethyl 2-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]acetate
CID 71226501
ethyl 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(diaminomethylideneamino)phenoxy]-3,5-difluoro-4-pyridinyl]amino]piperidin-1-yl]acetate
CID 135970803

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate (CID 139942383) is ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(C/C=C/c1cc(/C(N)=N/C2CCN(CC(=O)OCC)CC2)ccc1O)c1cccc(O)c1C(F)(F)F.
What is the InChIKey of ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is MCXJDKWPICTLBM-VOTSOKGWSA-N. The full InChI is InChI=1S/C32H39F3N4O7/c1-3-45-28(43)13-12-27(42)39(24-8-5-9-26(41)30(24)32(33,34)35)16-6-7-21-19-22(10-11-25(21)40)31(36)37-23-14-17-38(18-15-23)20-29(44)46-4-2/h5-11,19,23,40-41H,3-4,12-18,20H2,1-2H3,(H2,36,37)/b7-6+.
What are the key properties of ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate?
ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 648.68 g/mol, XLogP of 4.24, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(E)-3-[5-[N'-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-3-hydroxy-2-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 139942383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).