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

C32H31F3N4O6 — CID 160728999

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc3c(C(=O)Cc4cccc(C(F)(F)F)c4)cccc3n2)n1
InChIInChI=1S/C32H31F3N4O6/c1-30(2,3)44-28(41)39(29(42)45-31(4,5)6)27-36-16-15-26(38-27)43-25-14-13-21-22(11-8-12-23(21)37-25)24(40)18-19-9-7-10-20(17-19)32(33,34)35/h7-17H,18H2,1-6H3
InChIKeySEXYDJLYWFPWPT-UHFFFAOYSA-N
MW624.62 g/mol
LogP7.94
Rot. Bonds6

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate (PubChem CID 160728999) has the molecular formula C32H31F3N4O6 and a molecular weight of 624.62 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate
PubChem CID160728999
Molecular FormulaC32H31F3N4O6
Molecular Weight624.62 g/mol
Exact Mass624.22
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc3c(C(=O)Cc4cccc(C(F)(F)F)c4)cccc3n2)n1
InChIInChI=1S/C32H31F3N4O6/c1-30(2,3)44-28(41)39(29(42)45-31(4,5)6)27-36-16-15-26(38-27)43-25-14-13-21-22(11-8-12-23(21)37-25)24(40)18-19-9-7-10-20(17-19)32(33,34)35/h7-17H,18H2,1-6H3
InChIKeySEXYDJLYWFPWPT-UHFFFAOYSA-N
XLogP7.94
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
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-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate (CID 160728999) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Oc2ccc3c(C(=O)Cc4cccc(C(F)(F)F)c4)cccc3n2)n1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate?
The InChIKey is SEXYDJLYWFPWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O6/c1-30(2,3)44-28(41)39(29(42)45-31(4,5)6)27-36-16-15-26(38-27)43-25-14-13-21-22(11-8-12-23(21)37-25)24(40)18-19-9-7-10-20(17-19)32(33,34)35/h7-17H,18H2,1-6H3.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate has a molecular weight of 624.62 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 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-[4-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]quinolin-2-yl]oxypyrimidin-2-yl]carbamate is sourced from PubChem (CID 160728999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).