6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one

C22H24F3N3O3 — CID 13038894

About 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one

6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 13038894) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
• PubChem CID: 13038894
• Molecular Formula: C22H24F3N3O3
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.18
• IUPAC Name: 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
• SMILES: C[C@H]([C@H](O)c1ccc2c(c1)oc(=O)n2C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C22H24F3N3O3/c1-14(20(29)15-6-7-18-19(12-15)31-21(30)26(18)2)27-8-10-28(11-9-27)17-5-3-4-16(13-17)22(23,24)25/h3-7,12-14,20,29H,8-11H2,1-2H3/t14-,20+/m1/s1
• InChIKey: FBYWBVIDJQEDQX-VLIAUNLRSA-N
• XLogP: 3.39
• TPSA: 61.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one (CID 13038894) is 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one is C[C@H]([C@H](O)c1ccc2c(c1)oc(=O)n2C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one?

The InChIKey is FBYWBVIDJQEDQX-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-14(20(29)15-6-7-18-19(12-15)31-21(30)26(18)2)27-8-10-28(11-9-27)17-5-3-4-16(13-17)22(23,24)25/h3-7,12-14,20,29H,8-11H2,1-2H3/t14-,20+/m1/s1.

What are the key properties of 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one?

6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 435.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 13038894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).