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

C29H25F3N6O3 — CID 135302328

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

1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone (PubChem CID 135302328) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone
• PubChem CID: 135302328
• Molecular Formula: C29H25F3N6O3
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone
• SMILES: Cc1nnc([C@@H](c2ccccc2)N2CCN(C(=O)Cc3cc(-c4nc5cc(C(F)(F)F)ccc5o4)ccn3)CC2)o1
• InChI: InChI=1S/C29H25F3N6O3/c1-18-35-36-28(40-18)26(19-5-3-2-4-6-19)38-13-11-37(12-14-38)25(39)17-22-15-20(9-10-33-22)27-34-23-16-21(29(30,31)32)7-8-24(23)41-27/h2-10,15-16,26H,11-14,17H2,1H3/t26-/m1/s1
• InChIKey: YVRACNHKNUHPRU-AREMUKBSSA-N
• XLogP: 5.08
• TPSA: 101.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone (CID 135302328) is 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone.

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

The canonical SMILES for 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone is Cc1nnc([C@@H](c2ccccc2)N2CCN(C(=O)Cc3cc(-c4nc5cc(C(F)(F)F)ccc5o4)ccn3)CC2)o1.

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

The InChIKey is YVRACNHKNUHPRU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-18-35-36-28(40-18)26(19-5-3-2-4-6-19)38-13-11-37(12-14-38)25(39)17-22-15-20(9-10-33-22)27-34-23-16-21(29(30,31)32)7-8-24(23)41-27/h2-10,15-16,26H,11-14,17H2,1H3/t26-/m1/s1.

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

1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone has a molecular weight of 562.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(R)-(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]-2-[4-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethanone is sourced from PubChem (CID 135302328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).