tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate

C22H25F3N6O3 — CID 68587043

IUPACtert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2nccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C22H25F3N6O3/c1-21(2,3)34-20(32)30-12-4-5-16(13-30)33-19-26-11-10-17-28-18(29-31(17)19)27-15-8-6-14(7-9-15)22(23,24)25/h6-11,16H,4-5,12-13H2,1-3H3,(H,27,29)
InChIKeyCXDANRJHYZFRNF-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate

tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate (PubChem CID 68587043) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
PubChem CID68587043
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Nametert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2nccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)C1
InChIInChI=1S/C22H25F3N6O3/c1-21(2,3)34-20(32)30-12-4-5-16(13-30)33-19-26-11-10-17-28-18(29-31(17)19)27-15-8-6-14(7-9-15)22(23,24)25/h6-11,16H,4-5,12-13H2,1-3H3,(H,27,29)
InChIKeyCXDANRJHYZFRNF-UHFFFAOYSA-N
XLogP4.66
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 68588599
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496
tert-butyl (3R)-3-[(3-hydroxy-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71630690
tert-butyl 4-[[2-(4-fluoroanilino)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 68588159
tert-butyl (3S)-3-(3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 71634822
tert-butyl (3S)-3-[[2-(4-cyano-3-fluoroanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
CID 68589048
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489
3-(4,6-dimethylpyrimidin-2-yl)oxy-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 122258090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate (CID 68587043) is tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2nccc3nc(Nc4ccc(C(F)(F)F)cc4)nn23)C1.
What is the InChIKey of tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate?
The InChIKey is CXDANRJHYZFRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-21(2,3)34-20(32)30-12-4-5-16(13-30)33-19-26-11-10-17-28-18(29-31(17)19)27-15-8-6-14(7-9-15)22(23,24)25/h6-11,16H,4-5,12-13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate?
tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[4-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 68587043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).