1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

C30H26F4N4O2 — CID 155429912

IUPAC1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C30H26F4N4O2/c1-2-27(39)38-14-6-9-22(18-38)40-26-13-11-21(17-35-26)28(20-10-12-25-23(15-20)29(31)37-36-25)24(16-30(32,33)34)19-7-4-3-5-8-19/h2-5,7-8,10-13,15,17,22H,1,6,9,14,16,18H2,(H,36,37)/b28-24-/t22-/m1/s1
InChIKeyNYERYLRKHGDDHX-RVROXKIYSA-N
MW550.56 g/mol
LogP6.56
Rot. Bonds7

About 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155429912) has the molecular formula C30H26F4N4O2 and a molecular weight of 550.56 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID155429912
Molecular FormulaC30H26F4N4O2
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1
InChIInChI=1S/C30H26F4N4O2/c1-2-27(39)38-14-6-9-22(18-38)40-26-13-11-21(17-35-26)28(20-10-12-25-23(15-20)29(31)37-36-25)24(16-30(32,33)34)19-7-4-3-5-8-19/h2-5,7-8,10-13,15,17,22H,1,6,9,14,16,18H2,(H,36,37)/b28-24-/t22-/m1/s1
InChIKeyNYERYLRKHGDDHX-RVROXKIYSA-N
XLogP6.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 155429912) is 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4n[nH]c(F)c4c3)cn2)C1.
What is the InChIKey of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NYERYLRKHGDDHX-RVROXKIYSA-N. The full InChI is InChI=1S/C30H26F4N4O2/c1-2-27(39)38-14-6-9-22(18-38)40-26-13-11-21(17-35-26)28(20-10-12-25-23(15-20)29(31)37-36-25)24(16-30(32,33)34)19-7-4-3-5-8-19/h2-5,7-8,10-13,15,17,22H,1,6,9,14,16,18H2,(H,36,37)/b28-24-/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 550.56 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155429912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).