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

C38H41F4N5O3 — CID 164929760

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

(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 164929760) has the molecular formula C38H41F4N5O3 and a molecular weight of 691.77 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
• PubChem CID: 164929760
• Molecular Formula: C38H41F4N5O3
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.31
• IUPAC Name: (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
• SMILES: CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(cnn4[C@@H]4OCCC[C@H]4F)c3)cn2)C1
• InChI: InChI=1S/C38H41F4N5O3/c1-45(2)35(48)13-7-19-46-18-6-11-30(25-46)50-34-17-15-28(23-43-34)36(31(22-38(40,41)42)26-9-4-3-5-10-26)27-14-16-33-29(21-27)24-44-47(33)37-32(39)12-8-20-49-37/h3-5,7,9-10,13-17,21,23-24,30,32,37H,6,8,11-12,18-20,22,25H2,1-2H3/b13-7+,36-31-/t30-,32-,37-/m1/s1
• InChIKey: GMHCXKCUOPHHBU-PIYGYJNPSA-N
• XLogP: 7.48
• TPSA: 72.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?

The IUPAC name of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 164929760) is (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is CN(C)C(=O)/C=C/CN1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(cnn4[C@@H]4OCCC[C@H]4F)c3)cn2)C1.

What is the InChIKey of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?

The InChIKey is GMHCXKCUOPHHBU-PIYGYJNPSA-N. The full InChI is InChI=1S/C38H41F4N5O3/c1-45(2)35(48)13-7-19-46-18-6-11-30(25-46)50-34-17-15-28(23-43-34)36(31(22-38(40,41)42)26-9-4-3-5-10-26)27-14-16-33-29(21-27)24-44-47(33)37-32(39)12-8-20-49-37/h3-5,7,9-10,13-17,21,23-24,30,32,37H,6,8,11-12,18-20,22,25H2,1-2H3/b13-7+,36-31-/t30-,32-,37-/m1/s1.

What are the key properties of (E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?

(E)-N,N-dimethyl-4-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 691.77 g/mol, XLogP of 7.48, 10 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-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[1-[(2R,3R)-3-fluorooxan-2-yl]indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 164929760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).