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

C33H33F4N5O2 — CID 155429896

IUPAC(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1
InChIInChI=1S/C33H33F4N5O2/c1-41(2)30(43)9-6-16-42-17-14-25(15-18-42)44-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)40-39-28)27(20-33(35,36)37)22-7-4-3-5-8-22/h3-13,19,21,25H,14-18,20H2,1-2H3,(H,39,40)/b9-6+,31-27-
InChIKeyIARSLJKBRUAVMM-PKSKTZBOSA-N
MW607.65 g/mol
LogP6.50
Rot. Bonds9

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

(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (PubChem CID 155429896) has the molecular formula C33H33F4N5O2 and a molecular weight of 607.65 g/mol. Its IUPAC name is (E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
PubChem CID155429896
Molecular FormulaC33H33F4N5O2
Molecular Weight607.65 g/mol
Exact Mass607.26
IUPAC Name(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide
SMILESCN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1
InChIInChI=1S/C33H33F4N5O2/c1-41(2)30(43)9-6-16-42-17-14-25(15-18-42)44-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)40-39-28)27(20-33(35,36)37)22-7-4-3-5-8-22/h3-13,19,21,25H,14-18,20H2,1-2H3,(H,39,40)/b9-6+,31-27-
InChIKeyIARSLJKBRUAVMM-PKSKTZBOSA-N
XLogP6.50
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide (CID 155429896) is (E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-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-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is CN(C)C(=O)/C=C/CN1CCC(Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)CC1.
What is the InChIKey of (E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
The InChIKey is IARSLJKBRUAVMM-PKSKTZBOSA-N. The full InChI is InChI=1S/C33H33F4N5O2/c1-41(2)30(43)9-6-16-42-17-14-25(15-18-42)44-29-13-11-24(21-38-29)31(23-10-12-28-26(19-23)32(34)40-39-28)27(20-33(35,36)37)22-7-4-3-5-8-22/h3-13,19,21,25H,14-18,20H2,1-2H3,(H,39,40)/b9-6+,31-27-.
What are the key properties of (E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide?
(E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide has a molecular weight of 607.65 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-4-[4-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155429896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).