tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H24F4N4O4 — CID 122455854

IUPACtert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24F4N4O4/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25/h7-10H,11H2,1-6H3
InChIKeyRQCBNCLBXDBONZ-UHFFFAOYSA-N
MW472.44 g/mol
LogP5.37
Rot. Bonds3

About tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122455854) has the molecular formula C21H24F4N4O4 and a molecular weight of 472.44 g/mol. Its IUPAC name is tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID122455854
Molecular FormulaC21H24F4N4O4
Molecular Weight472.44 g/mol
Exact Mass472.17
IUPAC Nametert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H24F4N4O4/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25/h7-10H,11H2,1-6H3
InChIKeyRQCBNCLBXDBONZ-UHFFFAOYSA-N
XLogP5.37
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122455854) is tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RQCBNCLBXDBONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O4/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 472.44 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122455854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).