tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C24H27F3N6O3S — CID 174214663

IUPACtert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCSc1nccc(-c2cn(C3CN(C(=O)OC(C)(C)C)CC3OCc3ccc(C(F)(F)F)cc3)nn2)n1
InChIInChI=1S/C24H27F3N6O3S/c1-23(2,3)36-22(34)32-12-19(33-11-18(30-31-33)17-9-10-28-21(29-17)37-4)20(13-32)35-14-15-5-7-16(8-6-15)24(25,26)27/h5-11,19-20H,12-14H2,1-4H3
InChIKeyGSDWJPMFRURCEY-UHFFFAOYSA-N
MW536.58 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 174214663) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID174214663
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Nametert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCSc1nccc(-c2cn(C3CN(C(=O)OC(C)(C)C)CC3OCc3ccc(C(F)(F)F)cc3)nn2)n1
InChIInChI=1S/C24H27F3N6O3S/c1-23(2,3)36-22(34)32-12-19(33-11-18(30-31-33)17-9-10-28-21(29-17)37-4)20(13-32)35-14-15-5-7-16(8-6-15)24(25,26)27/h5-11,19-20H,12-14H2,1-4H3
InChIKeyGSDWJPMFRURCEY-UHFFFAOYSA-N
XLogP4.85
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[4-(oxan-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214595
tert-butyl (3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1-carboxylate
CID 166100922
tert-butyl 3-(3-cyanopyrazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214683
(3R,4R)-3-(4-pyridin-3-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylic acid
CID 174214546
tert-butyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]methoxy]-4-(4-pyridin-3-yltriazol-1-yl)pyrrolidine-1-carboxylate
CID 174214530
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl (3R,4R)-3-(3-cyanopyrazol-1-yl)-4-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 166100611
2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine
CID 166100772
tert-butyl 3-azido-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 174214698
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 174214663) is tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CSc1nccc(-c2cn(C3CN(C(=O)OC(C)(C)C)CC3OCc3ccc(C(F)(F)F)cc3)nn2)n1.
What is the InChIKey of tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is GSDWJPMFRURCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-23(2,3)36-22(34)32-12-19(33-11-18(30-31-33)17-9-10-28-21(29-17)37-4)20(13-32)35-14-15-5-7-16(8-6-15)24(25,26)27/h5-11,19-20H,12-14H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 536.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-methylsulfanylpyrimidin-4-yl)triazol-1-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174214663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).