4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C27H31F3N4O5 — CID 135484100

IUPAC4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H31F3N4O5/c1-33-13-10-20(11-14-33)39-23-7-5-19(16-21(23)27(28,29)30)34(24(36)8-9-25(37)38)12-2-3-17-15-18(26(31)32)4-6-22(17)35/h2-7,15-16,20,35H,8-14H2,1H3,(H3,31,32)(H,37,38)/b3-2+
InChIKeyNKSLZFJLSABSEY-NSCUHMNNSA-N
MW548.56 g/mol
LogP4.08
Rot. Bonds10

About 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 135484100) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID135484100
Molecular FormulaC27H31F3N4O5
Molecular Weight548.56 g/mol
Exact Mass548.22
IUPAC Name4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H31F3N4O5/c1-33-13-10-20(11-14-33)39-23-7-5-19(16-21(23)27(28,29)30)34(24(36)8-9-25(37)38)12-2-3-17-15-18(26(31)32)4-6-22(17)35/h2-7,15-16,20,35H,8-14H2,1H3,(H3,31,32)(H,37,38)/b3-2+
InChIKeyNKSLZFJLSABSEY-NSCUHMNNSA-N
XLogP4.08
TPSA140.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 135484100) is 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is NKSLZFJLSABSEY-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-33-13-10-20(11-14-33)39-23-7-5-19(16-21(23)27(28,29)30)34(24(36)8-9-25(37)38)12-2-3-17-15-18(26(31)32)4-6-22(17)35/h2-7,15-16,20,35H,8-14H2,1H3,(H3,31,32)(H,37,38)/b3-2+.
What are the key properties of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 548.56 g/mol, XLogP of 4.08, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 135484100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).