benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate

C29H24F4N4O2 — CID 86761274

About benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate

benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate (PubChem CID 86761274) has the molecular formula C29H24F4N4O2 and a molecular weight of 536.53 g/mol. Its IUPAC name is benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
• PubChem CID: 86761274
• Molecular Formula: C29H24F4N4O2
• Molecular Weight: 536.53 g/mol
• Exact Mass: 536.18
• IUPAC Name: benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate
• SMILES: O=C(N[C@H]1CN(c2ccc(-c3ccc(F)cc3)nn2)CC[C@@H]1c1cc(F)c(F)cc1F)OCc1ccccc1
• InChI: InChI=1S/C29H24F4N4O2/c30-20-8-6-19(7-9-20)26-10-11-28(36-35-26)37-13-12-21(22-14-24(32)25(33)15-23(22)31)27(16-37)34-29(38)39-17-18-4-2-1-3-5-18/h1-11,14-15,21,27H,12-13,16-17H2,(H,34,38)/t21-,27+/m1/s1
• InChIKey: LDCANBSKJJMQCG-ZBLYBZFDSA-N
• XLogP: 5.99
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.53
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?

The IUPAC name of benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate (CID 86761274) is benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate is O=C(N[C@H]1CN(c2ccc(-c3ccc(F)cc3)nn2)CC[C@@H]1c1cc(F)c(F)cc1F)OCc1ccccc1.

What is the InChIKey of benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?

The InChIKey is LDCANBSKJJMQCG-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H24F4N4O2/c30-20-8-6-19(7-9-20)26-10-11-28(36-35-26)37-13-12-21(22-14-24(32)25(33)15-23(22)31)27(16-37)34-29(38)39-17-18-4-2-1-3-5-18/h1-11,14-15,21,27H,12-13,16-17H2,(H,34,38)/t21-,27+/m1/s1.

What are the key properties of benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate?

benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate has a molecular weight of 536.53 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(3R,4R)-1-[6-(4-fluorophenyl)pyridazin-3-yl]-4-(2,4,5-trifluorophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86761274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).