(E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid

C26H30F3N3O5 — CID 150819304

IUPAC(E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid
SMILESCc1cncc(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1COC(=O)/C=C/C(=O)O
InChIInChI=1S/C26H30F3N3O5/c1-19-15-30-16-20(21(19)17-36-25(35)9-8-24(33)34)5-4-10-31-11-13-32(14-12-31)22-6-2-3-7-23(22)37-18-26(27,28)29/h2-3,6-9,15-16H,4-5,10-14,17-18H2,1H3,(H,33,34)/b9-8+
InChIKeyKJOPZPOUERFOGD-CMDGGOBGSA-N
MW521.54 g/mol
LogP3.77
Rot. Bonds11

About (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid

(E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid (PubChem CID 150819304) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid
PubChem CID150819304
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name(E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid
SMILESCc1cncc(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1COC(=O)/C=C/C(=O)O
InChIInChI=1S/C26H30F3N3O5/c1-19-15-30-16-20(21(19)17-36-25(35)9-8-24(33)34)5-4-10-31-11-13-32(14-12-31)22-6-2-3-7-23(22)37-18-26(27,28)29/h2-3,6-9,15-16H,4-5,10-14,17-18H2,1H3,(H,33,34)/b9-8+
InChIKeyKJOPZPOUERFOGD-CMDGGOBGSA-N
XLogP3.77
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid (CID 150819304) is (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid is Cc1cncc(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1COC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid?
The InChIKey is KJOPZPOUERFOGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-19-15-30-16-20(21(19)17-36-25(35)9-8-24(33)34)5-4-10-31-11-13-32(14-12-31)22-6-2-3-7-23(22)37-18-26(27,28)29/h2-3,6-9,15-16H,4-5,10-14,17-18H2,1H3,(H,33,34)/b9-8+.
What are the key properties of (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid has a molecular weight of 521.54 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-methyl-5-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-4-pyridinyl]methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 150819304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).