[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

C25H22F3N3O4 — CID 29315574

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)18-6-9-22(31-11-13-34-14-12-31)21(15-18)30-23(32)16-35-24(33)10-8-19-7-5-17-3-1-2-4-20(17)29-19/h1-10,15H,11-14,16H2,(H,30,32)/b10-8+
InChIKeyQQSYEKJKJCEWAJ-CSKARUKUSA-N
MW485.46 g/mol
LogP4.29
Rot. Bonds6

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 29315574) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID29315574
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C25H22F3N3O4/c26-25(27,28)18-6-9-22(31-11-13-34-14-12-31)21(15-18)30-23(32)16-35-24(33)10-8-19-7-5-17-3-1-2-4-20(17)29-19/h1-10,15H,11-14,16H2,(H,30,32)/b10-8+
InChIKeyQQSYEKJKJCEWAJ-CSKARUKUSA-N
XLogP4.29
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate (CID 29315574) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is O=C(COC(=O)/C=C/c1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is QQSYEKJKJCEWAJ-CSKARUKUSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c26-25(27,28)18-6-9-22(31-11-13-34-14-12-31)21(15-18)30-23(32)16-35-24(33)10-8-19-7-5-17-3-1-2-4-20(17)29-19/h1-10,15H,11-14,16H2,(H,30,32)/b10-8+.
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 485.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 29315574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).