N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide

C30H36FN3O2 — CID 123342149

About N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 123342149) has the molecular formula C30H36FN3O2 and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide
• PubChem CID: 123342149
• Molecular Formula: C30H36FN3O2
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.28
• IUPAC Name: N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide
• SMILES: Cc1cccc(C=CC(=O)NC[C@@H]2CCCC[C@H]2CN2CCC(c3noc4cc(F)ccc34)CC2)c1
• InChI: InChI=1S/C30H36FN3O2/c1-21-5-4-6-22(17-21)9-12-29(35)32-19-24-7-2-3-8-25(24)20-34-15-13-23(14-16-34)30-27-11-10-26(31)18-28(27)36-33-30/h4-6,9-12,17-18,23-25H,2-3,7-8,13-16,19-20H2,1H3,(H,32,35)/t24-,25-/m0/s1
• InChIKey: DTSMGGOIKBUDLX-DQEYMECFSA-N
• XLogP: 6.09
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide (CID 123342149) is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(C=CC(=O)NC[C@@H]2CCCC[C@H]2CN2CCC(c3noc4cc(F)ccc34)CC2)c1.

What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

The InChIKey is DTSMGGOIKBUDLX-DQEYMECFSA-N. The full InChI is InChI=1S/C30H36FN3O2/c1-21-5-4-6-22(17-21)9-12-29(35)32-19-24-7-2-3-8-25(24)20-34-15-13-23(14-16-34)30-27-11-10-26(31)18-28(27)36-33-30/h4-6,9-12,17-18,23-25H,2-3,7-8,13-16,19-20H2,1H3,(H,32,35)/t24-,25-/m0/s1.

What are the key properties of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide?

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 489.64 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 123342149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).