tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

C37H40F4N4O4 — CID 155430035

IUPACtert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C37H40F4N4O4/c1-36(2,3)49-35(46)44-18-9-12-27(23-44)48-31-17-15-26(22-42-31)33(29(21-37(39,40)41)24-10-5-4-6-11-24)25-14-16-30-28(20-25)34(38)43-45(30)32-13-7-8-19-47-32/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3/b33-29-/t27-,32?/m1/s1
InChIKeyOKDPWMIAUGKPTN-UQCHULHHSA-N
MW680.74 g/mol
LogP8.96
Rot. Bonds7

About tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 155430035) has the molecular formula C37H40F4N4O4 and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID155430035
Molecular FormulaC37H40F4N4O4
Molecular Weight680.74 g/mol
Exact Mass680.30
IUPAC Nametert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChIInChI=1S/C37H40F4N4O4/c1-36(2,3)49-35(46)44-18-9-12-27(23-44)48-31-17-15-26(22-42-31)33(29(21-37(39,40)41)24-10-5-4-6-11-24)25-14-16-30-28(20-25)34(38)43-45(30)32-13-7-8-19-47-32/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3/b33-29-/t27-,32?/m1/s1
InChIKeyOKDPWMIAUGKPTN-UQCHULHHSA-N
XLogP8.96
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 155430035) is tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is OKDPWMIAUGKPTN-UQCHULHHSA-N. The full InChI is InChI=1S/C37H40F4N4O4/c1-36(2,3)49-35(46)44-18-9-12-27(23-44)48-31-17-15-26(22-42-31)33(29(21-37(39,40)41)24-10-5-4-6-11-24)25-14-16-30-28(20-25)34(38)43-45(30)32-13-7-8-19-47-32/h4-6,10-11,14-17,20,22,27,32H,7-9,12-13,18-19,21,23H2,1-3H3/b33-29-/t27-,32?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 680.74 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 155430035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).