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

C28H31F3N4O6 — CID 135581674

IUPAC4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-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(C)=O)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C28H31F3N4O6/c1-17(36)34-13-10-21(11-14-34)41-24-7-5-20(16-22(24)28(29,30)31)35(25(38)8-9-26(39)40)12-2-3-18-15-19(27(32)33)4-6-23(18)37/h2-7,15-16,21,37H,8-14H2,1H3,(H3,32,33)(H,39,40)/b3-2+
InChIKeyCKMZSMXCKBCJMY-NSCUHMNNSA-N
MW576.57 g/mol
LogP4.00
Rot. Bonds10

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

4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 135581674) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID135581674
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Name4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-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(C)=O)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C28H31F3N4O6/c1-17(36)34-13-10-21(11-14-34)41-24-7-5-20(16-22(24)28(29,30)31)35(25(38)8-9-26(39)40)12-2-3-18-15-19(27(32)33)4-6-23(18)37/h2-7,15-16,21,37H,8-14H2,1H3,(H3,32,33)(H,39,40)/b3-2+
InChIKeyCKMZSMXCKBCJMY-NSCUHMNNSA-N
XLogP4.00
TPSA157.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.00
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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Related Compounds

CID 135484100
CID 135484100
CID 18318187
CID 18318187
CID 44274865
CID 44274865
CID 135405121
CID 135405121
CID 135581668
CID 135581668
CID 135581673
CID 135581673
CID 135581680
CID 135581680
CID 135581684
CID 135581684
CID 135581665
CID 135581665
CID 135581677
CID 135581677
CID 135581679
CID 135581679
CID 10145884
CID 10145884

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 135581674) is 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-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(C)=O)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is CKMZSMXCKBCJMY-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-17(36)34-13-10-21(11-14-34)41-24-7-5-20(16-22(24)28(29,30)31)35(25(38)8-9-26(39)40)12-2-3-18-15-19(27(32)33)4-6-23(18)37/h2-7,15-16,21,37H,8-14H2,1H3,(H3,32,33)(H,39,40)/b3-2+.
What are the key properties of 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 576.57 g/mol, XLogP of 4.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-acetylpiperidin-4-yl)oxy-N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 135581674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).