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

C40H45F4N5O3 — CID 155429862

IUPAC(E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide
SMILESCN(C)C(=O)/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CCCCC1
InChIInChI=1S/C40H45F4N5O3/c1-48(2)35(50)14-11-22-46-39(20-8-4-9-21-39)27-52-34-19-17-30(26-45-34)37(32(25-40(42,43)44)28-12-5-3-6-13-28)29-16-18-33-31(24-29)38(41)47-49(33)36-15-7-10-23-51-36/h3,5-6,11-14,16-19,24,26,36,46H,4,7-10,15,20-23,25,27H2,1-2H3/b14-11+,37-32-
InChIKeyXXSHDZPTBSXPMI-NBFUZRLZSA-N
MW719.82 g/mol
LogP8.50
Rot. Bonds12

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

(E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide (PubChem CID 155429862) has the molecular formula C40H45F4N5O3 and a molecular weight of 719.82 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide
PubChem CID155429862
Molecular FormulaC40H45F4N5O3
Molecular Weight719.82 g/mol
Exact Mass719.35
IUPAC Name(E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide
SMILESCN(C)C(=O)/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CCCCC1
InChIInChI=1S/C40H45F4N5O3/c1-48(2)35(50)14-11-22-46-39(20-8-4-9-21-39)27-52-34-19-17-30(26-45-34)37(32(25-40(42,43)44)28-12-5-3-6-13-28)29-16-18-33-31(24-29)38(41)47-49(33)36-15-7-10-23-51-36/h3,5-6,11-14,16-19,24,26,36,46H,4,7-10,15,20-23,25,27H2,1-2H3/b14-11+,37-32-
InChIKeyXXSHDZPTBSXPMI-NBFUZRLZSA-N
XLogP8.50
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 58.50
H-Bond Donors ≤ 51
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-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide (CID 155429862) is (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide is CN(C)C(=O)/C=C/CNC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CCCCC1.
What is the InChIKey of (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide?
The InChIKey is XXSHDZPTBSXPMI-NBFUZRLZSA-N. The full InChI is InChI=1S/C40H45F4N5O3/c1-48(2)35(50)14-11-22-46-39(20-8-4-9-21-39)27-52-34-19-17-30(26-45-34)37(32(25-40(42,43)44)28-12-5-3-6-13-28)29-16-18-33-31(24-29)38(41)47-49(33)36-15-7-10-23-51-36/h3,5-6,11-14,16-19,24,26,36,46H,4,7-10,15,20-23,25,27H2,1-2H3/b14-11+,37-32-.
What are the key properties of (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide?
(E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide has a molecular weight of 719.82 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclohexyl]amino]but-2-enamide is sourced from PubChem (CID 155429862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).