trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol

C28H23F4N5O2 — CID 166558007

About trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol

trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol (PubChem CID 166558007) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol
• PubChem CID: 166558007
• Molecular Formula: C28H23F4N5O2
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.18
• IUPAC Name: trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CC[C@H]4O)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C28H23F4N5O2/c1-37-14-34-36-26(37)20-12-18(29)5-6-19(20)16-3-2-4-17(11-16)27-35-23-10-15(13-33-22-7-8-24(22)38)9-21(25(23)39-27)28(30,31)32/h2-6,9-12,14,22,24,33,38H,7-8,13H2,1H3/t22-,24-/m1/s1
• InChIKey: UKIFBXKHTLVOEH-ISKFKSNPSA-N
• XLogP: 5.73
• TPSA: 89.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol (CID 166558007) is trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN[C@@H]4CC[C@H]4O)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol?

The InChIKey is UKIFBXKHTLVOEH-ISKFKSNPSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-37-14-34-36-26(37)20-12-18(29)5-6-19(20)16-3-2-4-17(11-16)27-35-23-10-15(13-33-22-7-8-24(22)38)9-21(25(23)39-27)28(30,31)32/h2-6,9-12,14,22,24,33,38H,7-8,13H2,1H3/t22-,24-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol?

trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol has a molecular weight of 537.52 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclobutan-1-ol is sourced from PubChem (CID 166558007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).