tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate

C21H25F3N4O5 — CID 70975813

IUPACtert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1
InChIInChI=1S/C21H25F3N4O5/c1-6-15(28-19(30)33-20(3,4)5)17(29)27-13-10-25-18(26-11-13)31-14-8-7-12(2)16(9-14)32-21(22,23)24/h7-11,15H,6H2,1-5H3,(H,27,29)(H,28,30)/t15-/m1/s1
InChIKeyJPYKNIRCYBTPBK-OAHLLOKOSA-N
MW470.45 g/mol
LogP4.72
Rot. Bonds7

About tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 70975813) has the molecular formula C21H25F3N4O5 and a molecular weight of 470.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID70975813
Molecular FormulaC21H25F3N4O5
Molecular Weight470.45 g/mol
Exact Mass470.18
IUPAC Nametert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1
InChIInChI=1S/C21H25F3N4O5/c1-6-15(28-19(30)33-20(3,4)5)17(29)27-13-10-25-18(26-11-13)31-14-8-7-12(2)16(9-14)32-21(22,23)24/h7-11,15H,6H2,1-5H3,(H,27,29)(H,28,30)/t15-/m1/s1
InChIKeyJPYKNIRCYBTPBK-OAHLLOKOSA-N
XLogP4.72
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate (CID 70975813) is tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is JPYKNIRCYBTPBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25F3N4O5/c1-6-15(28-19(30)33-20(3,4)5)17(29)27-13-10-25-18(26-11-13)31-14-8-7-12(2)16(9-14)32-21(22,23)24/h7-11,15H,6H2,1-5H3,(H,27,29)(H,28,30)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 470.45 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70975813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).