tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate

C37H40F4N4O4 — CID 163206370

IUPACtert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C37H40F4N4O4/c1-35(2,3)49-34(46)44(4)36(17-18-36)23-48-30-16-14-26(22-42-30)32(28(21-37(39,40)41)24-10-6-5-7-11-24)25-13-15-29-27(20-25)33(38)43-45(29)31-12-8-9-19-47-31/h5-7,10-11,13-16,20,22,31H,8-9,12,17-19,21,23H2,1-4H3/b32-28-
InChIKeyQKSQLECUBCSDDQ-BLCKFSMSSA-N
MW680.74 g/mol
LogP8.96
Rot. Bonds9

About tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate

tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate (PubChem CID 163206370) has the molecular formula C37H40F4N4O4 and a molecular weight of 680.74 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate
PubChem CID163206370
Molecular FormulaC37H40F4N4O4
Molecular Weight680.74 g/mol
Exact Mass680.30
IUPAC Nametert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C37H40F4N4O4/c1-35(2,3)49-34(46)44(4)36(17-18-36)23-48-30-16-14-26(22-42-30)32(28(21-37(39,40)41)24-10-6-5-7-11-24)25-13-15-29-27(20-25)33(38)43-45(29)31-12-8-9-19-47-31/h5-7,10-11,13-16,20,22,31H,8-9,12,17-19,21,23H2,1-4H3/b32-28-
InChIKeyQKSQLECUBCSDDQ-BLCKFSMSSA-N
XLogP8.96
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
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 N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate (CID 163206370) is tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate is CN(C(=O)OC(C)(C)C)C1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate?
The InChIKey is QKSQLECUBCSDDQ-BLCKFSMSSA-N. The full InChI is InChI=1S/C37H40F4N4O4/c1-35(2,3)49-34(46)44(4)36(17-18-36)23-48-30-16-14-26(22-42-30)32(28(21-37(39,40)41)24-10-6-5-7-11-24)25-13-15-29-27(20-25)33(38)43-45(29)31-12-8-9-19-47-31/h5-7,10-11,13-16,20,22,31H,8-9,12,17-19,21,23H2,1-4H3/b32-28-.
What are the key properties of tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate?
tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate has a molecular weight of 680.74 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamate is sourced from PubChem (CID 163206370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).