N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide

C28H34F3N5O3 — CID 139942288

IUPACN-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILES[H]/N=C(\C)N1CCC(/N=C(\N)c2ccc(O)c(/C=C/CN(C(=O)C(C)C)c3cccc(O)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C28H34F3N5O3/c1-17(2)27(39)36(22-7-4-8-24(38)25(22)28(29,30)31)13-5-6-19-16-20(9-10-23(19)37)26(33)34-21-11-14-35(15-12-21)18(3)32/h4-10,16-17,21,32,37-38H,11-15H2,1-3H3,(H2,33,34)/b6-5+,32-18+
InChIKeyJPEKSUGLBVZZRV-RBJKSTSDSA-N
MW545.61 g/mol
LogP4.99
Rot. Bonds7

About N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide

N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 139942288) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID139942288
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC NameN-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILES[H]/N=C(\C)N1CCC(/N=C(\N)c2ccc(O)c(/C=C/CN(C(=O)C(C)C)c3cccc(O)c3C(F)(F)F)c2)CC1
InChIInChI=1S/C28H34F3N5O3/c1-17(2)27(39)36(22-7-4-8-24(38)25(22)28(29,30)31)13-5-6-19-16-20(9-10-23(19)37)26(33)34-21-11-14-35(15-12-21)18(3)32/h4-10,16-17,21,32,37-38H,11-15H2,1-3H3,(H2,33,34)/b6-5+,32-18+
InChIKeyJPEKSUGLBVZZRV-RBJKSTSDSA-N
XLogP4.99
TPSA126.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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
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-[3-carboxypropanoyl-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]-2-methylprop-2-enyl]amino]-6-hydroxybenzoic acid
CID 139942254
N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[3-piperidin-4-yloxy-2-(trifluoromethyl)phenyl]acetamide
CID 139942256
ethyl 2-(N-[2-[3-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]anilino]-2-oxoethyl]-2-hydroxyanilino)acetate
CID 139942393
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
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
CID 139942269
2-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid
CID 139942272
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
ethyl 2-[[2-[(E)-2-(5-carbamimidoyl-2-hydroxyphenyl)ethenyl]-5-(1-ethanimidoylpiperidin-4-yl)oxy-2,3-dihydroindol-1-yl]sulfonyl]acetate
CID 135794249
3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
CID 20637142

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of 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) is N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide is [H]/N=C(\C)N1CCC(/N=C(\N)c2ccc(O)c(/C=C/CN(C(=O)C(C)C)c3cccc(O)c3C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is JPEKSUGLBVZZRV-RBJKSTSDSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-17(2)27(39)36(22-7-4-8-24(38)25(22)28(29,30)31)13-5-6-19-16-20(9-10-23(19)37)26(33)34-21-11-14-35(15-12-21)18(3)32/h4-10,16-17,21,32,37-38H,11-15H2,1-3H3,(H2,33,34)/b6-5+,32-18+.
What are the key properties of N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide?
N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 545.61 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[5-[N'-(1-ethanimidoylpiperidin-4-yl)carbamimidoyl]-2-hydroxyphenyl]prop-2-enyl]-N-[3-hydroxy-2-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 139942288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).