N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

C29H37FN2O3 — CID 45186800

About N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide (PubChem CID 45186800) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
• PubChem CID: 45186800
• Molecular Formula: C29H37FN2O3
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.28
• IUPAC Name: N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide
• SMILES: COc1cccc(CC(C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)N(C)C(=O)CC(C)C)c1
• InChI: InChI=1S/C29H37FN2O3/c1-21(2)18-29(34)31(3)27(20-23-6-5-7-26(19-23)35-4)24-14-16-32(17-15-24)28(33)13-10-22-8-11-25(30)12-9-22/h5-13,19,21,24,27H,14-18,20H2,1-4H3/b13-10+
• InChIKey: XFORYGAMUWKZGD-JLHYYAGUSA-N
• XLogP: 5.20
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

The IUPAC name of N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide (CID 45186800) is N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

The canonical SMILES for N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide is COc1cccc(CC(C2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)N(C)C(=O)CC(C)C)c1.

What is the InChIKey of N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

The InChIKey is XFORYGAMUWKZGD-JLHYYAGUSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-21(2)18-29(34)31(3)27(20-23-6-5-7-26(19-23)35-4)24-14-16-32(17-15-24)28(33)13-10-22-8-11-25(30)12-9-22/h5-13,19,21,24,27H,14-18,20H2,1-4H3/b13-10+.

What are the key properties of N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide?

N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide has a molecular weight of 480.62 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 45186800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).