tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate

C31H30F3N5O6 — CID 118883319

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3n2)ncn1
InChIInChI=1S/C31H30F3N5O6/c1-29(2,3)44-27(41)39(28(42)45-30(4,5)6)23-16-25(36-17-35-23)43-24-14-13-20-21(11-8-12-22(20)38-24)26(40)37-19-10-7-9-18(15-19)31(32,33)34/h7-17H,1-6H3,(H,37,40)
InChIKeyBPAJYXNPMUOWTE-UHFFFAOYSA-N
MW625.60 g/mol
LogP7.76
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate (PubChem CID 118883319) has the molecular formula C31H30F3N5O6 and a molecular weight of 625.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate
PubChem CID118883319
Molecular FormulaC31H30F3N5O6
Molecular Weight625.60 g/mol
Exact Mass625.21
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3n2)ncn1
InChIInChI=1S/C31H30F3N5O6/c1-29(2,3)44-27(41)39(28(42)45-30(4,5)6)23-16-25(36-17-35-23)43-24-14-13-20-21(11-8-12-22(20)38-24)26(40)37-19-10-7-9-18(15-19)31(32,33)34/h7-17H,1-6H3,(H,37,40)
InChIKeyBPAJYXNPMUOWTE-UHFFFAOYSA-N
XLogP7.76
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.60
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate (CID 118883319) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3n2)ncn1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate?
The InChIKey is BPAJYXNPMUOWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O6/c1-29(2,3)44-27(41)39(28(42)45-30(4,5)6)23-16-25(36-17-35-23)43-24-14-13-20-21(11-8-12-22(20)38-24)26(40)37-19-10-7-9-18(15-19)31(32,33)34/h7-17H,1-6H3,(H,37,40).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate has a molecular weight of 625.60 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[6-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]quinolin-2-yl]oxypyrimidin-4-yl]carbamate is sourced from PubChem (CID 118883319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).