tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C27H26F3N5O5S — CID 142395731

About tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395731) has the molecular formula C27H26F3N5O5S and a molecular weight of 589.60 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395731
• Molecular Formula: C27H26F3N5O5S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.16
• IUPAC Name: tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(Oc4ncc(CO)cc4C(F)(F)F)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C27H26F3N5O5S/c1-26(2,3)40-25(37)35-15-9-16(35)12-34(11-15)24-33-20-19(5-4-17(21(20)39-24)23-31-6-7-41-23)38-22-18(27(28,29)30)8-14(13-36)10-32-22/h4-8,10,15-16,36H,9,11-13H2,1-3H3
• InChIKey: OCXWKGQTBKKJSZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 114.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395731) is tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(Oc4ncc(CO)cc4C(F)(F)F)ccc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is OCXWKGQTBKKJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5S/c1-26(2,3)40-25(37)35-15-9-16(35)12-34(11-15)24-33-20-19(5-4-17(21(20)39-24)23-31-6-7-41-23)38-22-18(27(28,29)30)8-14(13-36)10-32-22/h4-8,10,15-16,36H,9,11-13H2,1-3H3.

What are the key properties of tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 589.60 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).