N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide

C25H29F3N4O3 — CID 139942286

IUPACN-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(O)c(C=CCN(C(C)=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H29F3N4O3/c1-16(33)32(11-3-4-17-14-18(24(29)30)5-7-22(17)34)19-6-8-23(21(15-19)25(26,27)28)35-20-9-12-31(2)13-10-20/h3-8,14-15,20,34H,9-13H2,1-2H3,(H3,29,30)
InChIKeyODFZYEYBPJUHRJ-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.23
Rot. Bonds7

About N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide

N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 139942286) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID139942286
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1ccc(O)c(C=CCN(C(C)=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H29F3N4O3/c1-16(33)32(11-3-4-17-14-18(24(29)30)5-7-22(17)34)19-6-8-23(21(15-19)25(26,27)28)35-20-9-12-31(2)13-10-20/h3-8,14-15,20,34H,9-13H2,1-2H3,(H3,29,30)
InChIKeyODFZYEYBPJUHRJ-UHFFFAOYSA-N
XLogP4.23
TPSA102.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.23
H-Bond Donors ≤ 53
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

diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate
CID 139942371
4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]phthalic acid
CID 73437141
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-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[3-piperidin-4-yloxy-2-(trifluoromethyl)phenyl]acetamide
CID 139942256
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]sulfamoyl]acetic acid;dihydrochloride
CID 10145884
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-[[[4-(1-acetylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-[3-(3-carbamimidoylphenyl)prop-2-enyl]carbamoyl]amino]butanedioic acid
CID 139942272
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
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
3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 82799029
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
CID 139942269

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide (CID 139942286) is N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide is [H]/N=C(\N)c1ccc(O)c(C=CCN(C(C)=O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ODFZYEYBPJUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-16(33)32(11-3-4-17-14-18(24(29)30)5-7-22(17)34)19-6-8-23(21(15-19)25(26,27)28)35-20-9-12-31(2)13-10-20/h3-8,14-15,20,34H,9-13H2,1-2H3,(H3,29,30).
What are the key properties of N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide?
N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139942286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).