ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate

C32H40F3N5O7 — CID 135484154

IUPACethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(O)c(NC(=O)CC(C)CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(C(C)=O)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C32H40F3N5O7/c1-4-46-30(45)10-9-29(44)40(18-19(2)15-28(43)38-25-16-21(31(36)37)5-7-26(25)42)22-6-8-27(24(17-22)32(33,34)35)47-23-11-13-39(14-12-23)20(3)41/h5-8,16-17,19,23,42H,4,9-15,18H2,1-3H3,(H3,36,37)(H,38,43)
InChIKeyLJUDOJFAZAQAHC-UHFFFAOYSA-N
MW663.69 g/mol
LogP4.43
Rot. Bonds13

About ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate

ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate (PubChem CID 135484154) has the molecular formula C32H40F3N5O7 and a molecular weight of 663.69 g/mol. Its IUPAC name is ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate
PubChem CID135484154
Molecular FormulaC32H40F3N5O7
Molecular Weight663.69 g/mol
Exact Mass663.29
IUPAC Nameethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate
SMILES[H]/N=C(\N)c1ccc(O)c(NC(=O)CC(C)CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(C(C)=O)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C32H40F3N5O7/c1-4-46-30(45)10-9-29(44)40(18-19(2)15-28(43)38-25-16-21(31(36)37)5-7-26(25)42)22-6-8-27(24(17-22)32(33,34)35)47-23-11-13-39(14-12-23)20(3)41/h5-8,16-17,19,23,42H,4,9-15,18H2,1-3H3,(H3,36,37)(H,38,43)
InChIKeyLJUDOJFAZAQAHC-UHFFFAOYSA-N
XLogP4.43
TPSA175.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.69
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid
CID 139942272
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
N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
CID 139942286
4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid
CID 73437141
diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate
CID 139942371
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-[1-(2,3,4,5-tetrahydropyridin-6-yl)piperidin-4-yl]oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 22181181
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
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
CID 10145884
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
1-[4-[4-amino-2-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 165404119
ethyl 2-[[2-[(E)-2-(3-carbamimidoylphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]sulfonyl]acetate;hydrochloride
CID 10189857
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-[3-chloro-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
CID 73450007

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate (CID 135484154) is ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate is [H]/N=C(\N)c1ccc(O)c(NC(=O)CC(C)CN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(C(C)=O)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate?
The InChIKey is LJUDOJFAZAQAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O7/c1-4-46-30(45)10-9-29(44)40(18-19(2)15-28(43)38-25-16-21(31(36)37)5-7-26(25)42)22-6-8-27(24(17-22)32(33,34)35)47-23-11-13-39(14-12-23)20(3)41/h5-8,16-17,19,23,42H,4,9-15,18H2,1-3H3,(H3,36,37)(H,38,43).
What are the key properties of ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate?
ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate has a molecular weight of 663.69 g/mol, XLogP of 4.43, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[4-(5-carbamimidoyl-2-hydroxyanilino)-2-methyl-4-oxobutyl]-3-(trifluoromethyl)anilino]-4-oxobutanoate is sourced from PubChem (CID 135484154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).