[3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone

C30H28F2N6O2 — CID 135302345

About [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone

[3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone (PubChem CID 135302345) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone
• PubChem CID: 135302345
• Molecular Formula: C30H28F2N6O2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone
• SMILES: Cc1nc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(C)(F)F)ccc5o4)c3)CC2)n[nH]1
• InChI: InChI=1S/C30H28F2N6O2/c1-19-33-27(36-35-19)26(20-7-4-3-5-8-20)37-13-15-38(16-14-37)29(39)22-10-6-9-21(17-22)28-34-24-18-23(30(2,31)32)11-12-25(24)40-28/h3-12,17-18,26H,13-16H2,1-2H3,(H,33,35,36)
• InChIKey: SHBSUVRHBUEAKO-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 91.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone (CID 135302345) is [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone is Cc1nc(C(c2ccccc2)N2CCN(C(=O)c3cccc(-c4nc5cc(C(C)(F)F)ccc5o4)c3)CC2)n[nH]1.

What is the InChIKey of [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone?

The InChIKey is SHBSUVRHBUEAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-19-33-27(36-35-19)26(20-7-4-3-5-8-20)37-13-15-38(16-14-37)29(39)22-10-6-9-21(17-22)28-34-24-18-23(30(2,31)32)11-12-25(24)40-28/h3-12,17-18,26H,13-16H2,1-2H3,(H,33,35,36).

What are the key properties of [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone?

[3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone has a molecular weight of 542.59 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(1,1-difluoroethyl)-1,3-benzoxazol-2-yl]phenyl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 135302345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).