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

C20H25F3N4O3 — CID 175981564

About 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

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 (PubChem CID 175981564) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175981564
• Molecular Formula: C20H25F3N4O3
• Molecular Weight: 426.44 g/mol
• Exact Mass: 426.19
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)C23CC(c4n[nH]c(C5(C(F)(F)F)CC5)n4)(C2)C3)C1
• InChI: InChI=1S/C20H25F3N4O3/c1-16(2,3)30-15(29)27-6-11(7-27)12(28)17-8-18(9-17,10-17)13-24-14(26-25-13)19(4-5-19)20(21,22)23/h11H,4-10H2,1-3H3,(H,24,25,26)
• InChIKey: WMTGKXSVFRJYGT-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.44
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C(=O)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]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate?

The InChIKey is WMTGKXSVFRJYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-16(2,3)30-15(29)27-6-11(7-27)12(28)17-8-18(9-17,10-17)13-24-14(26-25-13)19(4-5-19)20(21,22)23/h11H,4-10H2,1-3H3,(H,24,25,26).

What are the key properties of 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?

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 has a molecular weight of 426.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 175981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).