N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C29H38FN7O4 — CID 25253240

About N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 25253240) has the molecular formula C29H38FN7O4 and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• PubChem CID: 25253240
• Molecular Formula: C29H38FN7O4
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.30
• IUPAC Name: N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CCCN4CCN(c5ncccc5O)CC4)CC3)c(F)c2)=NO1
• InChI: InChI=1S/C29H38FN7O4/c1-21(38)32-20-23-19-25(33-41-23)22-6-7-26(24(30)18-22)35-14-16-36(17-15-35)28(40)5-3-9-34-10-12-37(13-11-34)29-27(39)4-2-8-31-29/h2,4,6-8,18,23,39H,3,5,9-17,19-20H2,1H3,(H,32,38)
• InChIKey: PZDAHEUCKMMHQT-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 113.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 25253240) is N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(N3CCN(C(=O)CCCN4CCN(c5ncccc5O)CC4)CC3)c(F)c2)=NO1.

What is the InChIKey of N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The InChIKey is PZDAHEUCKMMHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O4/c1-21(38)32-20-23-19-25(33-41-23)22-6-7-26(24(30)18-22)35-14-16-36(17-15-35)28(40)5-3-9-34-10-12-37(13-11-34)29-27(39)4-2-8-31-29/h2,4,6-8,18,23,39H,3,5,9-17,19-20H2,1H3,(H,32,38).

What are the key properties of N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 567.67 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-fluoro-4-[4-[4-[4-(3-hydroxy-2-pyridinyl)piperazin-1-yl]butanoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 25253240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).