tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

C19H25F3N4O2 — CID 170565716

IUPACtert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
InChIInChI=1S/C19H25F3N4O2/c1-15(2,3)28-14(27)26-6-11(7-26)16-8-17(9-16,10-16)12-23-13(25-24-12)18(4-5-18)19(20,21)22/h11H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyXEWNNVNNFNTBNP-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate

tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (PubChem CID 170565716) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
PubChem CID170565716
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Nametert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
InChIInChI=1S/C19H25F3N4O2/c1-15(2,3)28-14(27)26-6-11(7-26)16-8-17(9-16,10-16)12-23-13(25-24-12)18(4-5-18)19(20,21)22/h11H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyXEWNNVNNFNTBNP-UHFFFAOYSA-N
XLogP3.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104233
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105324
3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid
CID 174209042
tert-butyl 3-[3-(hydrazinecarbonyl)-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate;tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 175808964
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
CID 175981564
tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
CID 177033832
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 177253930
tert-butyl 6-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 169104515
tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104613
tert-butyl 6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104671
tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate (CID 170565716) is tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1.
What is the InChIKey of tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
The InChIKey is XEWNNVNNFNTBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-15(2,3)28-14(27)26-6-11(7-26)16-8-17(9-16,10-16)12-23-13(25-24-12)18(4-5-18)19(20,21)22/h11H,4-10H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate?
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate is sourced from PubChem (CID 170565716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).