N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide

C28H28FN3O2 — CID 1063885

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide (PubChem CID 1063885) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
• PubChem CID: 1063885
• Molecular Formula: C28H28FN3O2
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.22
• IUPAC Name: N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1)c1ccc(F)cc1
• InChI: InChI=1S/C28H28FN3O2/c29-23-10-8-21(9-11-23)27(33)30-24-12-13-26(25(18-24)28(34)31-15-4-1-5-16-31)32-17-14-20-6-2-3-7-22(20)19-32/h2-3,6-13,18H,1,4-5,14-17,19H2,(H,30,33)
• InChIKey: VWFHJFQCFMTVFD-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide?

The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide (CID 1063885) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide.

What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide?

The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1)c1ccc(F)cc1.

What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide?

The InChIKey is VWFHJFQCFMTVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-23-10-8-21(9-11-23)27(33)30-24-12-13-26(25(18-24)28(34)31-15-4-1-5-16-31)32-17-14-20-6-2-3-7-22(20)19-32/h2-3,6-13,18H,1,4-5,14-17,19H2,(H,30,33).

What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide?

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide has a molecular weight of 457.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 1063885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).