[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C28H23F3N6O4 — CID 135302422

About [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 135302422) has the molecular formula C28H23F3N6O4 and a molecular weight of 564.52 g/mol. Its IUPAC name is [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• PubChem CID: 135302422
• Molecular Formula: C28H23F3N6O4
• Molecular Weight: 564.52 g/mol
• Exact Mass: 564.17
• IUPAC Name: [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• SMILES: Cc1nnc([C@@H](c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1
• InChI: InChI=1S/C28H23F3N6O4/c1-17-34-35-26(39-17)24(18-5-3-2-4-6-18)36-11-13-37(14-12-36)27(38)22-15-19(9-10-32-22)25-33-21-16-20(41-28(29,30)31)7-8-23(21)40-25/h2-10,15-16,24H,11-14H2,1H3/t24-/m1/s1
• InChIKey: OJVLUBPRZSCVAO-XMMPIXPASA-N
• XLogP: 5.03
• TPSA: 110.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The IUPAC name of [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 135302422) is [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

What is the SMILES notation for [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The canonical SMILES for [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cc1nnc([C@@H](c2ccccc2)N2CCN(C(=O)c3cc(-c4nc5cc(OC(F)(F)F)ccc5o4)ccn3)CC2)o1.

What is the InChIKey of [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The InChIKey is OJVLUBPRZSCVAO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23F3N6O4/c1-17-34-35-26(39-17)24(18-5-3-2-4-6-18)36-11-13-37(14-12-36)27(38)22-15-19(9-10-32-22)25-33-21-16-20(41-28(29,30)31)7-8-23(21)40-25/h2-10,15-16,24H,11-14H2,1H3/t24-/m1/s1.

What are the key properties of [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 564.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 135302422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).