tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate

C34H30F3N3O4 — CID 67067902

IUPACtert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5C(F)(F)F)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C34H30F3N3O4/c1-32(2,3)44-31(42)39-33(17-8-18-33)22-15-13-20(14-16-22)26-27(41)24-12-7-11-23(25-19-38-40-30(25)34(35,36)37)29(24)43-28(26)21-9-5-4-6-10-21/h4-7,9-16,19H,8,17-18H2,1-3H3,(H,38,40)(H,39,42)
InChIKeyAVFKZNGVBULONZ-UHFFFAOYSA-N
MW601.63 g/mol
LogP8.44
Rot. Bonds5

About tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate (PubChem CID 67067902) has the molecular formula C34H30F3N3O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate
PubChem CID67067902
Molecular FormulaC34H30F3N3O4
Molecular Weight601.63 g/mol
Exact Mass601.22
IUPAC Nametert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5C(F)(F)F)cccc4c3=O)cc2)CCC1
InChIInChI=1S/C34H30F3N3O4/c1-32(2,3)44-31(42)39-33(17-8-18-33)22-15-13-20(14-16-22)26-27(41)24-12-7-11-23(25-19-38-40-30(25)34(35,36)37)29(24)43-28(26)21-9-5-4-6-10-21/h4-7,9-16,19H,8,17-18H2,1-3H3,(H,38,40)(H,39,42)
InChIKeyAVFKZNGVBULONZ-UHFFFAOYSA-N
XLogP8.44
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate (CID 67067902) is tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4ccccc4)oc4c(-c5cn[nH]c5C(F)(F)F)cccc4c3=O)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate?
The InChIKey is AVFKZNGVBULONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O4/c1-32(2,3)44-31(42)39-33(17-8-18-33)22-15-13-20(14-16-22)26-27(41)24-12-7-11-23(25-19-38-40-30(25)34(35,36)37)29(24)43-28(26)21-9-5-4-6-10-21/h4-7,9-16,19H,8,17-18H2,1-3H3,(H,38,40)(H,39,42).
What are the key properties of tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 601.63 g/mol, XLogP of 8.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[4-oxo-2-phenyl-8-[5-(trifluoromethyl)-1H-pyrazol-4-yl]chromen-3-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 67067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).