1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C24H25FN6O2 — CID 71114476

About 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 71114476) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 71114476
• Molecular Formula: C24H25FN6O2
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.20
• IUPAC Name: 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1
• InChI: InChI=1S/C24H25FN6O2/c1-15(2)11-23(32)30-9-7-16(8-10-30)24-27-21-12-17(3-6-22(21)33-24)19-5-4-18(13-20(19)25)31-14-26-28-29-31/h3-6,12-16H,7-11H2,1-2H3
• InChIKey: NVEDOXRCIKJMTH-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 89.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 71114476) is 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(c2nc3cc(-c4ccc(-n5cnnn5)cc4F)ccc3o2)CC1.

What is the InChIKey of 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is NVEDOXRCIKJMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-15(2)11-23(32)30-9-7-16(8-10-30)24-27-21-12-17(3-6-22(21)33-24)19-5-4-18(13-20(19)25)31-14-26-28-29-31/h3-6,12-16H,7-11H2,1-2H3.

What are the key properties of 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?

1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 448.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 71114476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).