N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine

C23H33ClFN3O — CID 138615403

About N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine

N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine (PubChem CID 138615403) has the molecular formula C23H33ClFN3O and a molecular weight of 421.99 g/mol. Its IUPAC name is N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine.

Molecular Properties

• Compound Name: N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine
• PubChem CID: 138615403
• Molecular Formula: C23H33ClFN3O
• Molecular Weight: 421.99 g/mol
• Exact Mass: 421.23
• IUPAC Name: N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine
• SMILES: C=C(NCCCC)C1CCN(Cc2nc(C3=C(F)C(C)CC=C3Cl)oc2C)CC1
• InChI: InChI=1S/C23H33ClFN3O/c1-5-6-11-26-16(3)18-9-12-28(13-10-18)14-20-17(4)29-23(27-20)21-19(24)8-7-15(2)22(21)25/h8,15,18,26H,3,5-7,9-14H2,1-2,4H3
• InChIKey: OKVWSEXMHSUTHI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 41.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.99
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine?

The IUPAC name of N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine (CID 138615403) is N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine.

What is the SMILES notation for N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine?

The canonical SMILES for N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine is C=C(NCCCC)C1CCN(Cc2nc(C3=C(F)C(C)CC=C3Cl)oc2C)CC1.

What is the InChIKey of N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine?

The InChIKey is OKVWSEXMHSUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClFN3O/c1-5-6-11-26-16(3)18-9-12-28(13-10-18)14-20-17(4)29-23(27-20)21-19(24)8-7-15(2)22(21)25/h8,15,18,26H,3,5-7,9-14H2,1-2,4H3.

What are the key properties of N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine?

N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine has a molecular weight of 421.99 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[2-(6-chloro-2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]ethenyl]butan-1-amine is sourced from PubChem (CID 138615403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).