(E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide

C39H43F4N5O3 — CID 155430045

IUPAC(E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCCC(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H43F4N5O3/c1-46(2)35(49)13-9-20-47-19-8-10-27(25-47)26-51-34-18-16-30(24-44-34)37(32(23-39(41,42)43)28-11-4-3-5-12-28)29-15-17-33-31(22-29)38(40)45-48(33)36-14-6-7-21-50-36/h3-5,9,11-13,15-18,22,24,27,36H,6-8,10,14,19-21,23,25-26H2,1-2H3/b13-9+,37-32-
InChIKeyXUKQXEJQVZSUML-KEYBSAJJSA-N
MW705.80 g/mol
LogP7.92
Rot. Bonds11

About (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide

(E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide (PubChem CID 155430045) has the molecular formula C39H43F4N5O3 and a molecular weight of 705.80 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide
PubChem CID155430045
Molecular FormulaC39H43F4N5O3
Molecular Weight705.80 g/mol
Exact Mass705.33
IUPAC Name(E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCCC(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C39H43F4N5O3/c1-46(2)35(49)13-9-20-47-19-8-10-27(25-47)26-51-34-18-16-30(24-44-34)37(32(23-39(41,42)43)28-11-4-3-5-12-28)29-15-17-33-31(22-29)38(40)45-48(33)36-14-6-7-21-50-36/h3-5,9,11-13,15-18,22,24,27,36H,6-8,10,14,19-21,23,25-26H2,1-2H3/b13-9+,37-32-
InChIKeyXUKQXEJQVZSUML-KEYBSAJJSA-N
XLogP7.92
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide (CID 155430045) is (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide is CN(C)C(=O)/C=C/CN1CCCC(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide?
The InChIKey is XUKQXEJQVZSUML-KEYBSAJJSA-N. The full InChI is InChI=1S/C39H43F4N5O3/c1-46(2)35(49)13-9-20-47-19-8-10-27(25-47)26-51-34-18-16-30(24-44-34)37(32(23-39(41,42)43)28-11-4-3-5-12-28)29-15-17-33-31(22-29)38(40)45-48(33)36-14-6-7-21-50-36/h3-5,9,11-13,15-18,22,24,27,36H,6-8,10,14,19-21,23,25-26H2,1-2H3/b13-9+,37-32-.
What are the key properties of (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide?
(E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide has a molecular weight of 705.80 g/mol, XLogP of 7.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155430045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).