tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate

C22H25F3N6O3 — CID 140802508

IUPACtert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N6O3/c1-13-10-26-19(27-18(13)30(6)20(32)34-21(2,3)4)33-12-14-11-31(29-28-14)15-7-8-17(23)16(9-15)22(5,24)25/h7-11H,12H2,1-6H3
InChIKeyJZNIYGULPYYISA-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate

tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate (PubChem CID 140802508) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate
PubChem CID140802508
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Nametert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H25F3N6O3/c1-13-10-26-19(27-18(13)30(6)20(32)34-21(2,3)4)33-12-14-11-31(29-28-14)15-7-8-17(23)16(9-15)22(5,24)25/h7-11H,12H2,1-6H3
InChIKeyJZNIYGULPYYISA-UHFFFAOYSA-N
XLogP4.57
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309435
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N,N-dimethylpyrimidin-4-amine
CID 130309851
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130309850
5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
CID 130302221
(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
CID 175152325
2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
CID 130309723
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886
2-[[1-[4-chloro-3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]-5-cyclopropylpyrimidine
CID 130309822
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350
2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
CID 130302274
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate (CID 140802508) is tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate is Cc1cnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is JZNIYGULPYYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-13-10-26-19(27-18(13)30(6)20(32)34-21(2,3)4)33-12-14-11-31(29-28-14)15-7-8-17(23)16(9-15)22(5,24)25/h7-11H,12H2,1-6H3.
What are the key properties of tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate?
tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 478.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 140802508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).