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

C22H23ClF3N3O3 — CID 3076864

About 5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one

5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 3076864) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is 5-chloro-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: 5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one
• PubChem CID: 3076864
• Molecular Formula: C22H23ClF3N3O3
• Molecular Weight: 469.89 g/mol
• Exact Mass: 469.14
• IUPAC Name: 5-chloro-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)c1cc2oc(=O)n(C)c2cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C22H23ClF3N3O3/c1-13(20(30)16-11-19-18(12-17(16)23)27(2)21(31)32-19)28-6-8-29(9-7-28)15-5-3-4-14(10-15)22(24,25)26/h3-5,10-13,20,30H,6-9H2,1-2H3/t13-,20+/m1/s1
• InChIKey: NFQCDUAISRSOKW-XCLFUZPHSA-N
• XLogP: 4.05
• TPSA: 61.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.89
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-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 5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one (CID 3076864) is 5-chloro-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 5-chloro-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 5-chloro-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)c1cc2oc(=O)n(C)c2cc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of 5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one?

The InChIKey is NFQCDUAISRSOKW-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c1-13(20(30)16-11-19-18(12-17(16)23)27(2)21(31)32-19)28-6-8-29(9-7-28)15-5-3-4-14(10-15)22(24,25)26/h3-5,10-13,20,30H,6-9H2,1-2H3/t13-,20+/m1/s1.

What are the key properties of 5-chloro-6-[(1R,2R)-1-hydroxy-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3-methyl-1,3-benzoxazol-2-one?

5-chloro-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 469.89 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-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 3076864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).